MMsINC Database Search


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MMsINC code: MMs00529126

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

n1(\N=C\c2ccccc2)c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H14N2/c1-2-8-15(9-3-1)14-20-21-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21/h1-14H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1647 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -5.42261	SlogP: 4.6767	Reactive groups: 0

Topological Properties
Globularity: 0.065047	Sterimol/B1: 3.57209	Sterimol/B2: 3.99776	Sterimol/B3: 5.9637
Sterimol/B4: 5.96984	Sterimol/L: 14.5669

Surface and Volume Properties
Accessible surface: 532.517	Positive charged surface: 269.117	Negative charged surface: 250.609	Volume: 279.125
Hydrophobic surface: 522.427	Hydrophilic surface: 10.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.