MMsINC Database Search


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

MMsINC code: MMs00077867

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC1CC1

InChI:

InChI=1/C16H14N2O2/c19-14(17-11-7-8-11)9-18-13-6-2-4-10-3-1-5-12(15(10)13)16(18)20/h1-6,11H,7-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9327 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.20621	SlogP: 2.0786	Reactive groups: 0

Topological Properties
Globularity: 0.0606581	Sterimol/B1: 2.59908	Sterimol/B2: 3.22684	Sterimol/B3: 4.11698
Sterimol/B4: 6.7202	Sterimol/L: 14.5805

Surface and Volume Properties
Accessible surface: 505.725	Positive charged surface: 294.912	Negative charged surface: 199.993	Volume: 256.625
Hydrophobic surface: 372.116	Hydrophilic surface: 133.609

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.