MMsINC Database Search


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MMsINC code: MMs02161379

Type: Neutral
Formula: C₂₄H₁₆N₂O

SMILES:

O=C(n1nc(cc1)-c1ccc(cc1)C#Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H16N2O/c27-24(22-9-5-2-6-10-22)26-18-17-23(25-26)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.961 kcal/mol

Physical Properties
Molecular Weight: 348.405 g/mol	logS: -6.93502	SlogP: 4.63841	Reactive groups: 0

Topological Properties
Globularity: 0.000193069	Sterimol/B1: 2.18121	Sterimol/B2: 2.19763	Sterimol/B3: 4.58525
Sterimol/B4: 6.46497	Sterimol/L: 20.8814

Surface and Volume Properties
Accessible surface: 653.943	Positive charged surface: 307.585	Negative charged surface: 346.358	Volume: 350.625
Hydrophobic surface: 581.629	Hydrophilic surface: 72.314

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.