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MMsINC code: MMs01752749

Type: Tautomer
Formula: C₂₁H₂₁ClN₂

SMILES:

Clc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)C1CCCCC1

InChI:

InChI=1/C21H21ClN2/c22-18-13-11-16(12-14-18)20-19(15-7-3-1-4-8-15)23-21(24-20)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1539 kcal/mol

Physical Properties
Molecular Weight: 336.866 g/mol	logS: -7.3532	SlogP: 6.4448	Reactive groups: 0

Topological Properties
Globularity: 0.076633	Sterimol/B1: 2.57681	Sterimol/B2: 3.43472	Sterimol/B3: 3.81659
Sterimol/B4: 9.40251	Sterimol/L: 16.1563

Surface and Volume Properties
Accessible surface: 601.655	Positive charged surface: 357.852	Negative charged surface: 243.803	Volume: 332
Hydrophobic surface: 578.526	Hydrophilic surface: 23.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01752748
IBS-ZINC00546945