MMsINC Database Search


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MMsINC code: MMs01140332

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccccc1

InChI:

InChI=1/C22H22ClN3O/c23-19-14-8-7-13-18(19)20-15-21(22(27)24-16-9-3-1-4-10-16)26(25-20)17-11-5-2-6-12-17/h2,5-8,11-16H,1,3-4,9-10H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2562 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -6.43845	SlogP: 5.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0512842	Sterimol/B1: 2.53389	Sterimol/B2: 3.21504	Sterimol/B3: 3.72707
Sterimol/B4: 11.4717	Sterimol/L: 17.0749

Surface and Volume Properties
Accessible surface: 650.839	Positive charged surface: 382.312	Negative charged surface: 268.527	Volume: 363.5
Hydrophobic surface: 612.205	Hydrophilic surface: 38.634

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.