MMsINC Database Search


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MMsINC code: MMs00780023

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)\C=C/c1cc(ccc1)C

InChI:

InChI=1/C24H20N2O/c1-18-8-7-11-19(16-18)14-15-23-25-22-13-6-5-12-21(22)24(27)26(23)17-20-9-3-2-4-10-20/h2-16H,17H2,1H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.051 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.601	SlogP: 5.66082	Reactive groups: 0

Topological Properties
Globularity: 0.122204	Sterimol/B1: 2.48025	Sterimol/B2: 2.95296	Sterimol/B3: 5.1732
Sterimol/B4: 8.84193	Sterimol/L: 15.3151

Surface and Volume Properties
Accessible surface: 592.373	Positive charged surface: 346.934	Negative charged surface: 245.439	Volume: 356.5
Hydrophobic surface: 552.257	Hydrophilic surface: 40.116

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: 1

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Ions/Tautomers related molecules: no related molecules available.