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MMsINC code: MMs01005232

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)CC(=O)c2cc3c([nH]cc3)cc2)c(cc1)C

InChI:

InChI=1/C21H22ClN3O/c1-15-2-4-18(22)13-20(15)25-10-8-24(9-11-25)14-21(26)17-3-5-19-16(12-17)6-7-23-19/h2-7,12-13,23H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.119 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.64293	SlogP: 4.13462	Reactive groups: 0

Topological Properties
Globularity: 0.0458897	Sterimol/B1: 2.35167	Sterimol/B2: 2.37602	Sterimol/B3: 5.29073
Sterimol/B4: 6.92176	Sterimol/L: 19.9132

Surface and Volume Properties
Accessible surface: 631.153	Positive charged surface: 369.99	Negative charged surface: 256.48	Volume: 353.875
Hydrophobic surface: 542.118	Hydrophilic surface: 89.035

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

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Ions/Tautomers related molecules

MMs01005233
CHEMDIV-ZINC06737104