MMsINC Database Search


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MMsINC code: MMs00120064

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=C\1/N=C(NC/1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-3-23-16-10-6-14(7-11-16)12-17-19(22)21-18(20-17)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,21,22)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8531 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.35271	SlogP: 3.31122	Reactive groups: 0

Topological Properties
Globularity: 0.00619333	Sterimol/B1: 2.38148	Sterimol/B2: 2.57138	Sterimol/B3: 2.78324
Sterimol/B4: 8.88928	Sterimol/L: 17.8527

Surface and Volume Properties
Accessible surface: 584.403	Positive charged surface: 345.054	Negative charged surface: 239.349	Volume: 304.875
Hydrophobic surface: 466.403	Hydrophilic surface: 118

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.