MMsINC Database Search


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MMsINC code: MMs00679787

Type: Tautomer
Formula: C₂₃H₁₆N₂

SMILES:

n1c-2n(cc1-c1ccc(cc1)-c1ccccc1)C=Cc1c-2cccc1

InChI:

InChI=1/C23H16N2/c1-2-6-17(7-3-1)18-10-12-20(13-11-18)22-16-25-15-14-19-8-4-5-9-21(19)23(25)24-22/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0259 kcal/mol

Physical Properties
Molecular Weight: 320.395 g/mol	logS: -7.7853	SlogP: 5.8254	Reactive groups: 0

Topological Properties
Globularity: 1.50192e-07	Sterimol/B1: 2.09876	Sterimol/B2: 2.10073	Sterimol/B3: 4.42979
Sterimol/B4: 5.34945	Sterimol/L: 19.5158

Surface and Volume Properties
Accessible surface: 589.272	Positive charged surface: 287.938	Negative charged surface: 290.263	Volume: 326.375
Hydrophobic surface: 564.975	Hydrophilic surface: 24.297

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00679786
CHEMBRIDGE-ZINC01173526