MMsINC Database Search


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MMsINC code: MMs00557256

Type: Neutral
Formula: C₂₃H₁₆N₂

SMILES:

n1c-2c(cc3c1cccc3)/C(/c1c-2cc(cc1)C)=C\c1ccncc1

InChI:

InChI=1/C23H16N2/c1-15-6-7-18-19(13-16-8-10-24-11-9-16)21-14-17-4-2-3-5-22(17)25-23(21)20(18)12-15/h2-14H,1H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.085 kcal/mol

Physical Properties
Molecular Weight: 320.395 g/mol	logS: -6.2771	SlogP: 5.32481	Reactive groups: 0

Topological Properties
Globularity: 0.0373849	Sterimol/B1: 3.1342	Sterimol/B2: 3.41763	Sterimol/B3: 6.31935
Sterimol/B4: 6.32047	Sterimol/L: 14.1496

Surface and Volume Properties
Accessible surface: 566.141	Positive charged surface: 339.57	Negative charged surface: 215.517	Volume: 323.625
Hydrophobic surface: 523.555	Hydrophilic surface: 42.586

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.