MMsINC Database Search


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

MMsINC code: MMs01277179

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C16H17ClN2O/c1-3-11(2)13-6-4-5-7-14(13)19-16(20)12-8-9-15(17)18-10-12/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8086 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.84841	SlogP: 4.5008	Reactive groups: 0

Topological Properties
Globularity: 0.0760034	Sterimol/B1: 1.969	Sterimol/B2: 2.41908	Sterimol/B3: 4.82456
Sterimol/B4: 8.90787	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 527.838	Positive charged surface: 284.712	Negative charged surface: 243.126	Volume: 279.25
Hydrophobic surface: 431.298	Hydrophilic surface: 96.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.