MMsINC Database Search


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MMsINC code: MMs01975062

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)NCCc1ccccc1)/C#N

InChI:

InChI=1/C19H18N2O2/c1-23-18-9-7-16(8-10-18)13-17(14-20)19(22)21-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9163 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.30354	SlogP: 2.96105	Reactive groups: 0

Topological Properties
Globularity: 0.0262282	Sterimol/B1: 2.09618	Sterimol/B2: 3.41393	Sterimol/B3: 3.65684
Sterimol/B4: 5.95602	Sterimol/L: 20.524

Surface and Volume Properties
Accessible surface: 598.622	Positive charged surface: 363.959	Negative charged surface: 234.663	Volume: 309.25
Hydrophobic surface: 489.922	Hydrophilic surface: 108.7

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.