MMsINC Database Search


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MMsINC code: MMs00599389

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

n1c2c(c3c(cccc3)c1Nc1ccccc1)cccc2

InChI:

InChI=1/C19H14N2/c1-2-8-14(9-3-1)20-19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)21-19/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5406 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -5.78288	SlogP: 5.1316	Reactive groups: 0

Topological Properties
Globularity: 0.0288096	Sterimol/B1: 2.81055	Sterimol/B2: 2.91928	Sterimol/B3: 5.56644
Sterimol/B4: 6.50939	Sterimol/L: 13.4694

Surface and Volume Properties
Accessible surface: 493.232	Positive charged surface: 262.179	Negative charged surface: 217.965	Volume: 273.25
Hydrophobic surface: 465.986	Hydrophilic surface: 27.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.