MMsINC Database Search


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MMsINC code: MMs00352439

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1cccc(C(c2c3c([nH]c2)cccc3)c2c3c([nH]c2)cccc3)c1O

InChI:

InChI=1/C25H22N2O2/c1-2-29-23-13-7-10-18(25(23)28)24(19-14-26-21-11-5-3-8-16(19)21)20-15-27-22-12-6-4-9-17(20)22/h3-15,24,26-28H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.92 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.42571	SlogP: 5.9337	Reactive groups: 0

Topological Properties
Globularity: 0.278764	Sterimol/B1: 3.25502	Sterimol/B2: 6.30269	Sterimol/B3: 6.8522
Sterimol/B4: 6.9289	Sterimol/L: 14.3801

Surface and Volume Properties
Accessible surface: 654.828	Positive charged surface: 387.676	Negative charged surface: 258.017	Volume: 377.25
Hydrophobic surface: 515.118	Hydrophilic surface: 139.71

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.