MMsINC Database Search


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MMsINC code: MMs02322724

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

n1cc(ccc1)\C=N\c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C19H14N2/c1-2-6-18-15(5-1)10-16-11-17(7-8-19(16)18)21-13-14-4-3-9-20-12-14/h1-9,11-13H,10H2/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5041 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -4.94874	SlogP: 4.40337	Reactive groups: 0

Topological Properties
Globularity: 0.0158284	Sterimol/B1: 2.544	Sterimol/B2: 3.00874	Sterimol/B3: 3.97306
Sterimol/B4: 4.01422	Sterimol/L: 18.2662

Surface and Volume Properties
Accessible surface: 530.588	Positive charged surface: 331.712	Negative charged surface: 188.265	Volume: 277.875
Hydrophobic surface: 496.537	Hydrophilic surface: 34.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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.