MMsINC Database Search


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MMsINC code: MMs01018470

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1cc2c(N(CC(=O)N(C)c3ccccc3)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C24H20ClN3O2/c1-27(19-10-6-3-7-11-19)23(30)16-28-21-13-12-18(25)14-20(21)24(26-15-22(28)29)17-8-4-2-5-9-17/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.195 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.42213	SlogP: 4.187	Reactive groups: 0

Topological Properties
Globularity: 0.0867751	Sterimol/B1: 2.01687	Sterimol/B2: 3.81342	Sterimol/B3: 6.60406
Sterimol/B4: 7.35742	Sterimol/L: 18.8407

Surface and Volume Properties
Accessible surface: 669.745	Positive charged surface: 362.686	Negative charged surface: 307.059	Volume: 388.25
Hydrophobic surface: 608.969	Hydrophilic surface: 60.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.