MMsINC Database Search


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MMsINC code: MMs00962954

Type: Neutral
Formula: C₁₉H₁₇ClN₂

SMILES:

Clc1ccc(Nc2c3CCCCc3nc3c2cccc3)cc1

InChI:

InChI=1/C19H17ClN2/c20-13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0154 kcal/mol

Physical Properties
Molecular Weight: 308.812 g/mol	logS: -5.41684	SlogP: 5.51054	Reactive groups: 0

Topological Properties
Globularity: 0.178112	Sterimol/B1: 2.97656	Sterimol/B2: 3.22348	Sterimol/B3: 4.64765
Sterimol/B4: 9.19863	Sterimol/L: 13.3486

Surface and Volume Properties
Accessible surface: 533.383	Positive charged surface: 302.362	Negative charged surface: 228.504	Volume: 298.125
Hydrophobic surface: 503.156	Hydrophilic surface: 30.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.