MMsINC Database Search


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

MMsINC code: MMs02826809

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O1C(=O)C(NC(=O)c2c3c([nH]c2)cccc3)CC1(C)C

InChI:

InChI=1/C15H16N2O3/c1-15(2)7-12(14(19)20-15)17-13(18)10-8-16-11-6-4-3-5-9(10)11/h3-6,8,12,16H,7H2,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.23411	SlogP: 1.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0309128	Sterimol/B1: 2.69257	Sterimol/B2: 3.13453	Sterimol/B3: 3.47571
Sterimol/B4: 5.68024	Sterimol/L: 15.8605

Surface and Volume Properties
Accessible surface: 502.893	Positive charged surface: 277.04	Negative charged surface: 220.467	Volume: 257.875
Hydrophobic surface: 327.867	Hydrophilic surface: 175.026

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.