MMsINC Database Search


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MMsINC code: MMs01771853

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

[nH]1c2c(cccc2)c(\C=C\2/c3c(NC/2=C)cccc3)c1C

InChI:

InChI=1/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20-21H,1H2,2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5574 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -4.75212	SlogP: 4.95612	Reactive groups: 1

Topological Properties
Globularity: 0.255866	Sterimol/B1: 2.15953	Sterimol/B2: 2.38517	Sterimol/B3: 5.58689
Sterimol/B4: 8.33857	Sterimol/L: 12.1178

Surface and Volume Properties
Accessible surface: 508.148	Positive charged surface: 300.029	Negative charged surface: 205.333	Volume: 280.25
Hydrophobic surface: 417.246	Hydrophilic surface: 90.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.