MMsINC Database Search


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MMsINC code: MMs00114714

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H21ClN2O/c20-17-8-4-7-16(13-17)19(23)21-18-9-11-22(12-10-18)14-15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9014 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.45908	SlogP: 2.5837	Reactive groups: 0

Topological Properties
Globularity: 0.0800298	Sterimol/B1: 3.19887	Sterimol/B2: 3.4489	Sterimol/B3: 4.22725
Sterimol/B4: 6.36908	Sterimol/L: 17.5973

Surface and Volume Properties
Accessible surface: 604.684	Positive charged surface: 359.51	Negative charged surface: 245.174	Volume: 328.375
Hydrophobic surface: 546.153	Hydrophilic surface: 58.531

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:

MMs00114713
ASINEX-ZINC00304489