MMsINC Database Search


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MMsINC code: MMs00715960

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)COc1ccccc1

InChI:

InChI=1/C19H21ClN2O2/c20-17-6-4-5-16(13-17)14-21-9-11-22(12-10-21)19(23)15-24-18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7475 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -4.02637	SlogP: 1.9125	Reactive groups: 0

Topological Properties
Globularity: 0.045569	Sterimol/B1: 3.1535	Sterimol/B2: 3.49448	Sterimol/B3: 4.57961
Sterimol/B4: 6.95728	Sterimol/L: 18.8546

Surface and Volume Properties
Accessible surface: 631.61	Positive charged surface: 380.31	Negative charged surface: 251.3	Volume: 339.625
Hydrophobic surface: 567.127	Hydrophilic surface: 64.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00715959
CHEMBRIDGE-ZINC02768281