MMsINC Database Search


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MMsINC code: MMs03260549

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

Oc1ccccc1\C=N/N=C(\C=C(/C)\c1ccccc1)/c1ccccc1

InChI:

InChI=1/C23H20N2O/c1-18(19-10-4-2-5-11-19)16-22(20-12-6-3-7-13-20)25-24-17-21-14-8-9-15-23(21)26/h2-17,26H,1H3/b18-16-,24-17-,25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.302 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -6.03387	SlogP: 5.3189	Reactive groups: 0

Topological Properties
Globularity: 0.295264	Sterimol/B1: 2.25646	Sterimol/B2: 3.5847	Sterimol/B3: 6.15551
Sterimol/B4: 9.90211	Sterimol/L: 13.2891

Surface and Volume Properties
Accessible surface: 570.72	Positive charged surface: 352.666	Negative charged surface: 218.053	Volume: 345.375
Hydrophobic surface: 511.253	Hydrophilic surface: 59.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.