MMsINC Database Search


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MMsINC code: MMs02201859

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C22H22ClN3O/c1-2-3-4-5-16-6-12-20(24-14-16)17-7-9-18(10-8-17)22(27)26-21-13-11-19(23)15-25-21/h6-15H,2-5H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5611 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -6.50067	SlogP: 5.78197	Reactive groups: 0

Topological Properties
Globularity: 0.0176042	Sterimol/B1: 2.45249	Sterimol/B2: 3.64563	Sterimol/B3: 4.38936
Sterimol/B4: 4.45351	Sterimol/L: 24.8727

Surface and Volume Properties
Accessible surface: 696.516	Positive charged surface: 414.855	Negative charged surface: 276.069	Volume: 373
Hydrophobic surface: 604.965	Hydrophilic surface: 91.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.