MMsINC Database Search


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MMsINC code: MMs00277880

Type: Ionized
Formula: C₁₅H₂₂ClN₂O₂+

SMILES:

Clc1ccc(cc1)CC(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C15H21ClN2O2/c16-14-4-2-13(3-5-14)12-15(19)17-6-1-7-18-8-10-20-11-9-18/h2-5H,1,6-12H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6808 kcal/mol

Physical Properties
Molecular Weight: 297.806 g/mol	logS: -2.69352	SlogP: 0.30387	Reactive groups: 0

Topological Properties
Globularity: 0.0497758	Sterimol/B1: 2.92449	Sterimol/B2: 3.11662	Sterimol/B3: 4.13884
Sterimol/B4: 4.94714	Sterimol/L: 18.7549

Surface and Volume Properties
Accessible surface: 568.636	Positive charged surface: 399.304	Negative charged surface: 169.332	Volume: 291.75
Hydrophobic surface: 489.349	Hydrophilic surface: 79.287

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:

MMs00277879
ASINEX-ZINC02773591