MMsINC Database Search


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MMsINC code: MMs02699959

Type: Neutral
Formula: C₂₃H₁₆N₂O

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C23H16N2O/c24-15-18-10-12-20(13-11-18)22(16-25)14-21-8-4-5-9-23(21)26-17-19-6-2-1-3-7-19/h1-14H,17H2/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.711 kcal/mol

Physical Properties
Molecular Weight: 336.394 g/mol	logS: -6.18833	SlogP: 5.46787	Reactive groups: 0

Topological Properties
Globularity: 0.121897	Sterimol/B1: 3.93141	Sterimol/B2: 4.26817	Sterimol/B3: 5.0349
Sterimol/B4: 6.88973	Sterimol/L: 17.3821

Surface and Volume Properties
Accessible surface: 622.066	Positive charged surface: 331.785	Negative charged surface: 290.281	Volume: 341.25
Hydrophobic surface: 466.465	Hydrophilic surface: 155.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.