MMsINC Database Search


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

MMsINC code: MMs00336245

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(CCCNC(=O)Cn1cc(c2c1cccc2)C#N)C

InChI:

InChI=1/C15H17N3O2/c1-20-8-4-7-17-15(19)11-18-10-12(9-16)13-5-2-3-6-14(13)18/h2-3,5-6,10H,4,7-8,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0958 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.4367	SlogP: 1.93208	Reactive groups: 0

Topological Properties
Globularity: 0.0486925	Sterimol/B1: 2.88114	Sterimol/B2: 4.17438	Sterimol/B3: 4.70613
Sterimol/B4: 5.55636	Sterimol/L: 17.3844

Surface and Volume Properties
Accessible surface: 548.295	Positive charged surface: 374.591	Negative charged surface: 168.607	Volume: 271.625
Hydrophobic surface: 406.412	Hydrophilic surface: 141.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.