MMsINC Database Search


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MMsINC code: MMs01611342

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NCC(=O)NC(C)C)Cc1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-10(2)15-13(17)9-14-12(16)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.31 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.41947	SlogP: 0.86987	Reactive groups: 0

Topological Properties
Globularity: 0.0433768	Sterimol/B1: 2.31134	Sterimol/B2: 2.96928	Sterimol/B3: 3.51605
Sterimol/B4: 4.97981	Sterimol/L: 16.9637

Surface and Volume Properties
Accessible surface: 508.757	Positive charged surface: 339.937	Negative charged surface: 168.819	Volume: 241
Hydrophobic surface: 372.905	Hydrophilic surface: 135.852

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.