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MMsINC code: MMs00750903

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCNC(=O)\C(=C\C(=C\c1ccccc1)\C)\C#N)C

InChI:

InChI=1/C16H18N2O2/c1-13(10-14-6-4-3-5-7-14)11-15(12-17)16(19)18-8-9-20-2/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b13-10-,15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4692 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.02955	SlogP: 2.30248	Reactive groups: 0

Topological Properties
Globularity: 0.0769449	Sterimol/B1: 1.99006	Sterimol/B2: 3.77641	Sterimol/B3: 3.95598
Sterimol/B4: 8.86819	Sterimol/L: 15.4628

Surface and Volume Properties
Accessible surface: 549.421	Positive charged surface: 355.146	Negative charged surface: 194.275	Volume: 279.5
Hydrophobic surface: 453.288	Hydrophilic surface: 96.133

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.