MMsINC Database Search


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

MMsINC code: MMs00613789

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(CC)C(=O)Nc1ccncc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c1-2-14(19-13-6-4-3-5-7-13)15(18)17-12-8-10-16-11-9-12/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9361 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.70253	SlogP: 2.8777	Reactive groups: 0

Topological Properties
Globularity: 0.111654	Sterimol/B1: 2.4208	Sterimol/B2: 2.71074	Sterimol/B3: 4.67925
Sterimol/B4: 6.46358	Sterimol/L: 15.0502

Surface and Volume Properties
Accessible surface: 499.642	Positive charged surface: 323.998	Negative charged surface: 175.644	Volume: 256
Hydrophobic surface: 422.297	Hydrophilic surface: 77.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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.