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MMsINC code: MMs01066548

Type: Neutral
Formula: C₁₈H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NC1CCCCCCC1

InChI:

InChI=1/C18H22ClN3O/c19-14-10-8-13(9-11-14)16-12-17(22-21-16)18(23)20-15-6-4-2-1-3-5-7-15/h8-12,15H,1-7H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1572 kcal/mol

Physical Properties
Molecular Weight: 331.847 g/mol	logS: -5.75102	SlogP: 4.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0452627	Sterimol/B1: 2.77613	Sterimol/B2: 3.79578	Sterimol/B3: 3.89967
Sterimol/B4: 5.08669	Sterimol/L: 18.9917

Surface and Volume Properties
Accessible surface: 579.275	Positive charged surface: 329.116	Negative charged surface: 250.158	Volume: 317.125
Hydrophobic surface: 483.847	Hydrophilic surface: 95.428

Pharmacophoric Properties
Hydrogen bond donors: 3	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.