MMsINC Database Search


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MMsINC code: MMs01696471

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)\C=C\c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C19H16N2O/c1-14(22)20-17-10-6-15(7-11-17)8-12-18-13-9-16-4-2-3-5-19(16)21-18/h2-13H,1H3,(H,20,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1361 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.58307	SlogP: 4.3636	Reactive groups: 0

Topological Properties
Globularity: 0.00415475	Sterimol/B1: 2.52555	Sterimol/B2: 2.54054	Sterimol/B3: 3.97649
Sterimol/B4: 4.62082	Sterimol/L: 19.2791

Surface and Volume Properties
Accessible surface: 561.631	Positive charged surface: 304.742	Negative charged surface: 251.778	Volume: 291.125
Hydrophobic surface: 491.438	Hydrophilic surface: 70.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.