MMsINC Database Search


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MMsINC code: MMs01973339

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NC(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c16-12(10-6-2-1-3-7-10)15-13(17)14-11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5066 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.71546	SlogP: 2.0686	Reactive groups: 0

Topological Properties
Globularity: 0.0352034	Sterimol/B1: 3.04173	Sterimol/B2: 3.38442	Sterimol/B3: 3.69893
Sterimol/B4: 4.53613	Sterimol/L: 15.6202

Surface and Volume Properties
Accessible surface: 472.457	Positive charged surface: 301.357	Negative charged surface: 171.1	Volume: 229.625
Hydrophobic surface: 385.765	Hydrophilic surface: 86.692

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.