MMsINC Database Search


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MMsINC code: MMs00293034

Type: Ionized
Formula: C₁₉H₂₅ClN₂O+2

SMILES:

Clc1ccccc1C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C19H23ClN2O/c1-23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)15-17-4-2-3-5-19(17)20/h2-9H,10-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.115 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -3.80685	SlogP: 1.365	Reactive groups: 0

Topological Properties
Globularity: 0.0793031	Sterimol/B1: 2.54692	Sterimol/B2: 3.66318	Sterimol/B3: 4.30672
Sterimol/B4: 7.44271	Sterimol/L: 17.2045

Surface and Volume Properties
Accessible surface: 605.248	Positive charged surface: 422.859	Negative charged surface: 182.389	Volume: 340.375
Hydrophobic surface: 558.479	Hydrophilic surface: 46.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00293033
ASINEX-ZINC03900677