MMsINC Database Search


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

MMsINC code: MMs00065629

Type: Ionized
Formula: C₁₅H₂₂ClN₂O+

SMILES:

Clc1ccc(NC(=O)CC[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C15H21ClN2O/c1-12-6-9-18(10-7-12)11-8-15(19)17-14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6336 kcal/mol

Physical Properties
Molecular Weight: 281.807 g/mol	logS: -3.34605	SlogP: 1.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0285486	Sterimol/B1: 3.05749	Sterimol/B2: 3.12901	Sterimol/B3: 3.48747
Sterimol/B4: 4.29914	Sterimol/L: 19.2125

Surface and Volume Properties
Accessible surface: 540.683	Positive charged surface: 353.806	Negative charged surface: 186.877	Volume: 281.875
Hydrophobic surface: 459.001	Hydrophilic surface: 81.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00065628
ASINEX-ZINC00052803