MMsINC Database Search


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MMsINC code: MMs01661433

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccc(OCc2nc3c(n2CC(=O)N2CCc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C24H20ClN3O2/c25-18-9-11-19(12-10-18)30-16-23-26-20-6-2-4-8-22(20)28(23)15-24(29)27-14-13-17-5-1-3-7-21(17)27/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.713 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.15729	SlogP: 5.39077	Reactive groups: 0

Topological Properties
Globularity: 0.220055	Sterimol/B1: 2.28532	Sterimol/B2: 2.9964	Sterimol/B3: 6.25254
Sterimol/B4: 11.0813	Sterimol/L: 16.6482

Surface and Volume Properties
Accessible surface: 683.427	Positive charged surface: 363.3	Negative charged surface: 320.126	Volume: 390.5
Hydrophobic surface: 631.691	Hydrophilic surface: 51.736

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.