MMsINC Database Search


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MMsINC code: MMs01530883

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

Oc1ccccc1C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-15-23(17-9-3-6-12-20(17)26-15)25(19-11-5-8-14-22(19)28)24-16(2)27-21-13-7-4-10-18(21)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)=129.391 kcal/mol

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

Topological Properties
Globularity: 0.529343	Sterimol/B1: 2.33839	Sterimol/B2: 3.65263	Sterimol/B3: 7.51056
Sterimol/B4: 7.91743	Sterimol/L: 12.8679

Surface and Volume Properties
Accessible surface: 596.961	Positive charged surface: 353.628	Negative charged surface: 241.678	Volume: 365.125
Hydrophobic surface: 506.213	Hydrophilic surface: 90.748

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.