MMsINC Database Search


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MMsINC code: MMs00765138

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

Oc1cc(ccc1)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-15-23(19-10-3-5-12-21(19)26-15)25(17-8-7-9-18(28)14-17)24-16(2)27-22-13-6-4-11-20(22)24/h3-14,25-28H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.891 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -5.6749	SlogP: 6.15184	Reactive groups: 0

Topological Properties
Globularity: 0.547268	Sterimol/B1: 2.26783	Sterimol/B2: 3.85839	Sterimol/B3: 7.77839
Sterimol/B4: 8.32354	Sterimol/L: 12.4724

Surface and Volume Properties
Accessible surface: 596.894	Positive charged surface: 358.521	Negative charged surface: 236.151	Volume: 365.75
Hydrophobic surface: 494.134	Hydrophilic surface: 102.76

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

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Ions/Tautomers related molecules: no related molecules available.