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OTAVA-ZINC06143728

MMsINC code: MMs02606584

Type: Neutral
Formula: C₂₄H₂₃ClN₄O₄

SMILES:

Clc1cc(ccc1OCC)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C24H23ClN4O4/c1-2-33-19-7-6-16(13-18(19)25)22(30)20-21(17-5-3-8-26-14-17)29(24(32)23(20)31)11-4-10-28-12-9-27-15-28/h3,5-9,12-15,21,31H,2,4,10-11H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9915 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 466.925 g/mol	logS: -4.21068	SlogP: 4.3607	Reactive groups: 1

Topological Properties
Globularity: 0.0873789	Sterimol/B1: 3.50438	Sterimol/B2: 4.40957	Sterimol/B3: 6.07025
Sterimol/B4: 6.75929	Sterimol/L: 20.4823

Surface and Volume Properties
Accessible surface: 737.484	Positive charged surface: 468.186	Negative charged surface: 269.298	Volume: 428.375
Hydrophobic surface: 556.406	Hydrophilic surface: 181.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02606586 OTAVA-ZINC06143728	MMs02606588 OTAVA-ZINC06143728	MMs02606585 OTAVA-ZINC06143728
MMs02606587 OTAVA-ZINC06143728