MMsINC Database Search


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

MMsINC code: MMs02104629

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1nc(cc1CNC(=O)C(C)C)-c1ccccc1

InChI:

InChI=1/C14H16N2O2/c1-10(2)14(17)15-9-12-8-13(16-18-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3898 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.13636	SlogP: 2.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0617644	Sterimol/B1: 2.36608	Sterimol/B2: 2.60105	Sterimol/B3: 5.06334
Sterimol/B4: 5.10675	Sterimol/L: 16.4518

Surface and Volume Properties
Accessible surface: 497.669	Positive charged surface: 290.47	Negative charged surface: 207.199	Volume: 243.875
Hydrophobic surface: 386.124	Hydrophilic surface: 111.545

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.