MMsINC Database Search


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

MMsINC code: MMs00093747

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C)c1cc2c3CC(NC(=O)c3[nH]c2cc1)C

InChI:

InChI=1/C13H14N2O2/c1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7/h3-4,6-7,15H,5H2,1-2H3,(H,14,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4754 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.53529	SlogP: 1.85087	Reactive groups: 0

Topological Properties
Globularity: 0.061438	Sterimol/B1: 1.969	Sterimol/B2: 2.50557	Sterimol/B3: 4.69562
Sterimol/B4: 5.55863	Sterimol/L: 13.2212

Surface and Volume Properties
Accessible surface: 438.904	Positive charged surface: 302.298	Negative charged surface: 131.584	Volume: 221.375
Hydrophobic surface: 306.114	Hydrophilic surface: 132.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.