MMsINC Database Search


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

MMsINC code: MMs02352502

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

OC(CNC(=O)Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c18-14(12-6-2-1-3-7-12)11-17-15(19)10-13-8-4-5-9-16-13/h1-9,14,18H,10-11H2,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8814 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.05262	SlogP: 1.56937	Reactive groups: 0

Topological Properties
Globularity: 0.0676636	Sterimol/B1: 3.03811	Sterimol/B2: 3.49874	Sterimol/B3: 4.33149
Sterimol/B4: 4.69398	Sterimol/L: 16.5392

Surface and Volume Properties
Accessible surface: 520.296	Positive charged surface: 329.26	Negative charged surface: 191.036	Volume: 256.375
Hydrophobic surface: 430.948	Hydrophilic surface: 89.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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.