MMsINC Database Search


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

MMsINC code: MMs02138250

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C19H18ClN3O/c20-15-6-4-14(5-7-15)19(24)23-12-10-22(11-13-23)18-3-1-2-17-16(18)8-9-21-17/h1-9,21H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.023 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -4.3198	SlogP: 3.7837	Reactive groups: 0

Topological Properties
Globularity: 0.114175	Sterimol/B1: 2.50718	Sterimol/B2: 3.58676	Sterimol/B3: 5.6048
Sterimol/B4: 6.68781	Sterimol/L: 16.9941

Surface and Volume Properties
Accessible surface: 576.092	Positive charged surface: 319.496	Negative charged surface: 253.008	Volume: 316.875
Hydrophobic surface: 479.143	Hydrophilic surface: 96.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.