MMsINC Database Search


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MMsINC code: MMs00486004

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1Nc2c(cc(C)c(NC(=O)CC)c2)C(=C1)C

InChI:

InChI=1/C14H16N2O2/c1-4-13(17)15-11-7-12-10(5-9(11)3)8(2)6-14(18)16-12/h5-7H,4H2,1-3H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3872 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.11728	SlogP: 2.69892	Reactive groups: 0

Topological Properties
Globularity: 0.0223326	Sterimol/B1: 2.54703	Sterimol/B2: 3.04756	Sterimol/B3: 4.34836
Sterimol/B4: 6.22881	Sterimol/L: 14.5669

Surface and Volume Properties
Accessible surface: 472.364	Positive charged surface: 299.921	Negative charged surface: 172.443	Volume: 239.375
Hydrophobic surface: 341.625	Hydrophilic surface: 130.739

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.