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MMsINC code: MMs01138243

Type: Neutral
Formula: C₂₅H₂₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCN(CC1)CC)-c1ccccc1C

InChI:

InChI=1/C25H28ClN3O/c1-4-27-13-15-28(16-14-27)25(30)22-17-24(20-9-11-21(26)12-10-20)29(19(22)3)23-8-6-5-7-18(23)2/h5-12,17H,4,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.914 kcal/mol

Physical Properties
Molecular Weight: 421.972 g/mol	logS: -5.56338	SlogP: 5.19224	Reactive groups: 0

Topological Properties
Globularity: 0.0955092	Sterimol/B1: 4.37252	Sterimol/B2: 4.40617	Sterimol/B3: 5.50544
Sterimol/B4: 6.93685	Sterimol/L: 17.5208

Surface and Volume Properties
Accessible surface: 700.784	Positive charged surface: 436.033	Negative charged surface: 264.75	Volume: 418.75
Hydrophobic surface: 647.72	Hydrophilic surface: 53.064

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

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

MMs01138244
COMGENEX-ZINC04421204