MMsINC Database Search


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

MMsINC code: MMs02919187

Type: Neutral
Formula: C₁₅H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)NCc1cnn(CC)c1C

InChI:

InChI=1/C15H18ClN3O/c1-3-19-11(2)13(10-18-19)9-17-15(20)8-12-4-6-14(16)7-5-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3341 kcal/mol

Physical Properties
Molecular Weight: 291.782 g/mol	logS: -3.06532	SlogP: 3.25649	Reactive groups: 0

Topological Properties
Globularity: 0.0384272	Sterimol/B1: 2.75288	Sterimol/B2: 3.43492	Sterimol/B3: 3.6349
Sterimol/B4: 5.13384	Sterimol/L: 18.6818

Surface and Volume Properties
Accessible surface: 554.636	Positive charged surface: 339.439	Negative charged surface: 215.197	Volume: 285.625
Hydrophobic surface: 466.089	Hydrophilic surface: 88.547

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