MMsINC Database Search


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MMsINC code: MMs01673603

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NCC(=O)NC1CC1)c1ccc(cc1)C

InChI:

InChI=1/C13H16N2O2/c1-9-2-4-10(5-3-9)13(17)14-8-12(16)15-11-6-7-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8177 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.72988	SlogP: 1.00342	Reactive groups: 0

Topological Properties
Globularity: 0.0167739	Sterimol/B1: 2.72518	Sterimol/B2: 2.75487	Sterimol/B3: 2.94003
Sterimol/B4: 5.30988	Sterimol/L: 16.6051

Surface and Volume Properties
Accessible surface: 494.516	Positive charged surface: 305.684	Negative charged surface: 188.832	Volume: 234.75
Hydrophobic surface: 353.729	Hydrophilic surface: 140.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.