MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00085113

Type: Ionized
Formula: C₁₅H₂₂ClN₂O+

SMILES:

Clc1ccc(NC(=O)CC[NH+]2CC(CCC2)C)cc1

InChI:

InChI=1/C15H21ClN2O/c1-12-3-2-9-18(11-12)10-8-15(19)17-14-6-4-13(16)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,17,19)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.564 kcal/mol

Physical Properties
Molecular Weight: 281.807 g/mol	logS: -3.0326	SlogP: 1.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0320059	Sterimol/B1: 2.31068	Sterimol/B2: 2.48391	Sterimol/B3: 3.9567
Sterimol/B4: 5.54566	Sterimol/L: 18.6862

Surface and Volume Properties
Accessible surface: 548.276	Positive charged surface: 356.08	Negative charged surface: 192.196	Volume: 285.25
Hydrophobic surface: 465.852	Hydrophilic surface: 82.424

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

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:

MMs00085112
ASINEX-ZINC00176562