MMsINC Database Search


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MMsINC code: MMs00541091

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O(CCn1c2c(nc1\C=C\c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H20N2O/c1-3-9-19(10-4-1)15-16-23-24-21-13-7-8-14-22(21)25(23)17-18-26-20-11-5-2-6-12-20/h1-16H,17-18H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6905 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -5.62241	SlogP: 5.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0883722	Sterimol/B1: 3.29309	Sterimol/B2: 3.52493	Sterimol/B3: 4.42466
Sterimol/B4: 11.0237	Sterimol/L: 15.414

Surface and Volume Properties
Accessible surface: 652.86	Positive charged surface: 357.305	Negative charged surface: 295.555	Volume: 351.25
Hydrophobic surface: 627.97	Hydrophilic surface: 24.89

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.