MMsINC Database Search


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

MMsINC code: MMs02097963

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-11(2)16(17-20-14-8-3-4-9-15(14)21-17)22-18(23)12-6-5-7-13(19)10-12/h3-11,16H,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9198 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.01547	SlogP: 4.4389	Reactive groups: 0

Topological Properties
Globularity: 0.124663	Sterimol/B1: 2.30523	Sterimol/B2: 3.92797	Sterimol/B3: 4.24349
Sterimol/B4: 8.85105	Sterimol/L: 15.8308

Surface and Volume Properties
Accessible surface: 580.726	Positive charged surface: 301.848	Negative charged surface: 278.878	Volume: 310.125
Hydrophobic surface: 479.667	Hydrophilic surface: 101.059

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