MMsINC Database Search


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MMsINC code: MMs01233464

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O1CC(=Cc2c1cccc2)\C=C(/C(=O)NCC)\C#N

InChI:

InChI=1/C15H14N2O2/c1-2-17-15(18)13(9-16)8-11-7-12-5-3-4-6-14(12)19-10-11/h3-8H,2,10H2,1H3,(H,17,18)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.347 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.46563	SlogP: 2.04848	Reactive groups: 0

Topological Properties
Globularity: 0.0426498	Sterimol/B1: 2.65397	Sterimol/B2: 2.95491	Sterimol/B3: 3.46295
Sterimol/B4: 5.19748	Sterimol/L: 16.6736

Surface and Volume Properties
Accessible surface: 499.715	Positive charged surface: 311.089	Negative charged surface: 188.627	Volume: 251.25
Hydrophobic surface: 352.428	Hydrophilic surface: 147.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.