MMsINC Database Search


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MMsINC code: MMs02883660

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCC=C

InChI:

InChI=1/C13H16N2O2/c1-3-4-5-13(17)15-12-8-6-11(7-9-12)14-10(2)16/h3,6-9H,1,4-5H2,2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6451 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.68339	SlogP: 2.5497	Reactive groups: 0

Topological Properties
Globularity: 0.0248757	Sterimol/B1: 2.46675	Sterimol/B2: 3.29362	Sterimol/B3: 3.35808
Sterimol/B4: 4.44995	Sterimol/L: 17.7858

Surface and Volume Properties
Accessible surface: 488.508	Positive charged surface: 309.087	Negative charged surface: 179.421	Volume: 233.625
Hydrophobic surface: 345.934	Hydrophilic surface: 142.574

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.