MMsINC Database Search


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MMsINC code: MMs02842779

Type: Ionized
Formula: C₁₅H₁₈ClN₂O+

SMILES:

Clc1cc2c([nH]cc2C(=O)CC2CC[NH2+]CC2)cc1

InChI:

InChI=1/C15H17ClN2O/c16-11-1-2-14-12(8-11)13(9-18-14)15(19)7-10-3-5-17-6-4-10/h1-2,8-10,17-18H,3-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6682 kcal/mol

Physical Properties
Molecular Weight: 277.775 g/mol	logS: -2.96716	SlogP: 2.3675	Reactive groups: 0

Topological Properties
Globularity: 0.0416618	Sterimol/B1: 3.11278	Sterimol/B2: 3.22698	Sterimol/B3: 4.62685
Sterimol/B4: 5.02235	Sterimol/L: 15.3437

Surface and Volume Properties
Accessible surface: 507.042	Positive charged surface: 323.524	Negative charged surface: 178.361	Volume: 266.5
Hydrophobic surface: 383.517	Hydrophilic surface: 123.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02842778
PUBCHEM-ZINC02000472