MMsINC Database Search


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

MMsINC code: MMs03717555

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)NC(C(O)c2ccccc2)C)ccc1

InChI:

InChI=1/C16H17ClN2O2/c1-11(15(20)12-6-3-2-4-7-12)18-16(21)19-14-9-5-8-13(17)10-14/h2-11,15,20H,1H3,(H2,18,19,21)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7013 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.05505	SlogP: 3.6791	Reactive groups: 0

Topological Properties
Globularity: 0.0522997	Sterimol/B1: 2.20908	Sterimol/B2: 2.63594	Sterimol/B3: 4.72869
Sterimol/B4: 6.6055	Sterimol/L: 16.7448

Surface and Volume Properties
Accessible surface: 546.407	Positive charged surface: 280.777	Negative charged surface: 265.629	Volume: 286.25
Hydrophobic surface: 440.775	Hydrophilic surface: 105.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.