MMsINC Database Search


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MMsINC code: MMs00282282

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NC1CC1)C(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1217 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.72988	SlogP: 1.15622	Reactive groups: 0

Topological Properties
Globularity: 0.0551039	Sterimol/B1: 2.28959	Sterimol/B2: 3.4152	Sterimol/B3: 3.9372
Sterimol/B4: 4.83592	Sterimol/L: 16.6128

Surface and Volume Properties
Accessible surface: 504.152	Positive charged surface: 312.223	Negative charged surface: 191.929	Volume: 236.25
Hydrophobic surface: 350.339	Hydrophilic surface: 153.813

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.