MMsINC Database Search


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MMsINC code: MMs02078953

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CC)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9568 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.24491	SlogP: 1.48967	Reactive groups: 0

Topological Properties
Globularity: 0.0326559	Sterimol/B1: 2.3607	Sterimol/B2: 2.36219	Sterimol/B3: 3.90982
Sterimol/B4: 5.29415	Sterimol/L: 17.0015

Surface and Volume Properties
Accessible surface: 496.139	Positive charged surface: 307.426	Negative charged surface: 188.712	Volume: 236.625
Hydrophobic surface: 315.332	Hydrophilic surface: 180.807

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.