MMsINC Database Search


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MMsINC code: MMs00771578

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₂+

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C20H23ClN2O2/c21-18-6-2-3-7-19(18)25-15-20(24)22-17-10-8-16(9-11-17)14-23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-15H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0804 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -4.76719	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0394888	Sterimol/B1: 2.81202	Sterimol/B2: 3.11433	Sterimol/B3: 4.70358
Sterimol/B4: 5.87051	Sterimol/L: 21.151

Surface and Volume Properties
Accessible surface: 663.903	Positive charged surface: 424.833	Negative charged surface: 239.07	Volume: 355.625
Hydrophobic surface: 592.851	Hydrophilic surface: 71.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00771577
CHEMBRIDGE-ZINC04554763