MMsINC Database Search


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MMsINC code: MMs00322455

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

Oc1ccc(cc1)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-15-23(19-7-3-5-9-21(19)26-15)25(17-11-13-18(28)14-12-17)24-16(2)27-22-10-6-4-8-20(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)=122.736 kcal/mol

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

Topological Properties
Globularity: 0.528894	Sterimol/B1: 2.55863	Sterimol/B2: 3.19744	Sterimol/B3: 8.03608
Sterimol/B4: 8.7357	Sterimol/L: 12.2745

Surface and Volume Properties
Accessible surface: 594.839	Positive charged surface: 357.493	Negative charged surface: 235.651	Volume: 365
Hydrophobic surface: 493.439	Hydrophilic surface: 101.4

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.