MMsINC Database Search


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

MMsINC code: MMs03155222

Type: Neutral
Formula: C₁₆H₂₁ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC(CCCCC)C

InChI:

InChI=1/C16H21ClN2O/c1-3-4-5-6-11(2)18-16(20)15-10-12-9-13(17)7-8-14(12)19-15/h7-11,19H,3-6H2,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3151 kcal/mol

Physical Properties
Molecular Weight: 292.81 g/mol	logS: -5.10997	SlogP: 4.5199	Reactive groups: 0

Topological Properties
Globularity: 0.0645505	Sterimol/B1: 2.37896	Sterimol/B2: 3.16249	Sterimol/B3: 3.66251
Sterimol/B4: 8.27839	Sterimol/L: 17.6273

Surface and Volume Properties
Accessible surface: 574.509	Positive charged surface: 331.638	Negative charged surface: 236.934	Volume: 291.875
Hydrophobic surface: 473.076	Hydrophilic surface: 101.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.