MMsINC Database Search


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

MMsINC code: MMs03360879

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

Clc1ccc(cc1)CC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C14H20ClNO/c1-10(2)16(11(3)4)14(17)9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3915 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -3.52962	SlogP: 3.52787	Reactive groups: 0

Topological Properties
Globularity: 0.193938	Sterimol/B1: 2.30363	Sterimol/B2: 2.93234	Sterimol/B3: 4.7564
Sterimol/B4: 6.10539	Sterimol/L: 14.0014

Surface and Volume Properties
Accessible surface: 483.026	Positive charged surface: 261.25	Negative charged surface: 221.776	Volume: 256.75
Hydrophobic surface: 389.503	Hydrophilic surface: 93.523

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

Ions/Tautomers related molecules: no related molecules available.