MMsINC Database Search


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

MMsINC code: MMs02266109

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O1c2c(cccc2)C(=O)c2ccc(nc12)N(C)C

InChI:

InChI=1/C14H12N2O2/c1-16(2)12-8-7-10-13(17)9-5-3-4-6-11(9)18-14(10)15-12/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5645 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.29843	SlogP: 2.4843	Reactive groups: 0

Topological Properties
Globularity: 0.0112141	Sterimol/B1: 2.4543	Sterimol/B2: 2.5262	Sterimol/B3: 4.12806
Sterimol/B4: 4.67669	Sterimol/L: 14.5288

Surface and Volume Properties
Accessible surface: 448.881	Positive charged surface: 306.383	Negative charged surface: 142.497	Volume: 228.375
Hydrophobic surface: 385.844	Hydrophilic surface: 63.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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.