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OTAVA-ZINC06143948

MMsINC code: MMs02607164

Type: Neutral
Formula: C₂₅H₂₆Cl₂N₂O₅

SMILES:

Clc1cc(ccc1Cl)C1N(CCCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C25H26Cl2N2O5/c1-33-18-6-3-16(4-7-18)23(30)21-22(17-5-8-19(26)20(27)15-17)29(25(32)24(21)31)10-2-9-28-11-13-34-14-12-28/h3-8,15,21-22H,2,9-14H2,1H3/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 505.398 g/mol	logS: -5.67104	SlogP: 3.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0876975	Sterimol/B1: 3.88642	Sterimol/B2: 4.94593	Sterimol/B3: 5.23033
Sterimol/B4: 9.63981	Sterimol/L: 20.8469

Surface and Volume Properties
Accessible surface: 785.776	Positive charged surface: 466.412	Negative charged surface: 319.364	Volume: 448.75
Hydrophobic surface: 666.439	Hydrophilic surface: 119.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02607168 OTAVA-ZINC06143948	MMs02607167 OTAVA-ZINC06143948	MMs02607169 OTAVA-ZINC06143948
MMs02607165 OTAVA-ZINC06143948	MMs02607170 OTAVA-ZINC06143948	MMs02607171 OTAVA-ZINC06143948
MMs02607166 OTAVA-ZINC06143948