MMsINC Database Search


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

MMsINC code: MMs00920410

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-2-6-13-11-14(17-19-13)15(18)16-10-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4258 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.19003	SlogP: 2.59954	Reactive groups: 0

Topological Properties
Globularity: 0.029111	Sterimol/B1: 3.26266	Sterimol/B2: 3.29606	Sterimol/B3: 3.39475
Sterimol/B4: 4.18239	Sterimol/L: 18.9803

Surface and Volume Properties
Accessible surface: 537.594	Positive charged surface: 336.139	Negative charged surface: 201.456	Volume: 263.375
Hydrophobic surface: 431.817	Hydrophilic surface: 105.777

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.