MMsINC Database Search


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

MMsINC code: MMs00523171

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cc(C(=O)NCCc2[nH]c3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C17H16ClN3O2/c1-23-15-7-6-11(18)10-12(15)17(22)19-9-8-16-20-13-4-2-3-5-14(13)21-16/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9612 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -4.39657	SlogP: 3.19737	Reactive groups: 0

Topological Properties
Globularity: 0.023923	Sterimol/B1: 2.51578	Sterimol/B2: 2.75312	Sterimol/B3: 3.77786
Sterimol/B4: 8.5919	Sterimol/L: 18.0948

Surface and Volume Properties
Accessible surface: 595.141	Positive charged surface: 360.794	Negative charged surface: 234.346	Volume: 304.5
Hydrophobic surface: 511.82	Hydrophilic surface: 83.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.