MMsINC Database Search


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MMsINC code: MMs02828235

Type: Neutral
Formula: C₁₉H₁₂N₂

SMILES:

n1c2-c3c(Nc4c2c(c2c1cccc2)ccc4)cccc3

InChI:

InChI=1/C19H12N2/c1-3-9-15-12(6-1)13-8-5-11-17-18(13)19(21-15)14-7-2-4-10-16(14)20-17/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2012 kcal/mol

Physical Properties
Molecular Weight: 268.319 g/mol	logS: -6.2213	SlogP: 5.112	Reactive groups: 0

Topological Properties
Globularity: 1.01065e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09904	Sterimol/B3: 3.95131
Sterimol/B4: 6.95375	Sterimol/L: 14.2634

Surface and Volume Properties
Accessible surface: 476.381	Positive charged surface: 245.594	Negative charged surface: 208.645	Volume: 264.75
Hydrophobic surface: 439.669	Hydrophilic surface: 36.712

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: 0

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Ions/Tautomers related molecules: no related molecules available.