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MMsINC code: MMs02125745

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1cc(ccc1O)\C=C(/C(=O)NCCCc1ccccc1)\C#N

InChI:

InChI=1/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7524 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.73103	SlogP: 2.75375	Reactive groups: 0

Topological Properties
Globularity: 0.0307032	Sterimol/B1: 3.13942	Sterimol/B2: 3.39729	Sterimol/B3: 4.03639
Sterimol/B4: 5.62935	Sterimol/L: 19.6469

Surface and Volume Properties
Accessible surface: 608.958	Positive charged surface: 356.058	Negative charged surface: 252.9	Volume: 314.625
Hydrophobic surface: 414.899	Hydrophilic surface: 194.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.