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MMsINC code: MMs01793815

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)C=C

InChI:

InChI=1/C14H16N2O2/c1-3-14(17)15-7-6-10-9-16-13-8-11(18-2)4-5-12(10)13/h3-5,8-9,16H,1,6-7H2,2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8074 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.42899	SlogP: 2.02117	Reactive groups: 0

Topological Properties
Globularity: 0.0454156	Sterimol/B1: 2.11265	Sterimol/B2: 3.20694	Sterimol/B3: 3.37211
Sterimol/B4: 7.28332	Sterimol/L: 16.6723

Surface and Volume Properties
Accessible surface: 502.782	Positive charged surface: 324.992	Negative charged surface: 173.069	Volume: 245
Hydrophobic surface: 354.774	Hydrophilic surface: 148.008

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.