MMsINC Database Search


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MMsINC code: MMs01956043

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(Cc1ccccc1C)c1cc(O)c(cc1)-c1ncncc1-c1ccc(OC)cc1

InChI:

InChI=1/C25H22N2O3/c1-17-5-3-4-6-19(17)15-30-21-11-12-22(24(28)13-21)25-23(14-26-16-27-25)18-7-9-20(29-2)10-8-18/h3-14,16,28H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.356 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -7.08993	SlogP: 5.67862	Reactive groups: 0

Topological Properties
Globularity: 0.0969346	Sterimol/B1: 2.44499	Sterimol/B2: 5.80328	Sterimol/B3: 5.8663
Sterimol/B4: 6.89692	Sterimol/L: 17.4688

Surface and Volume Properties
Accessible surface: 673.1	Positive charged surface: 446.815	Negative charged surface: 221.338	Volume: 390
Hydrophobic surface: 558.951	Hydrophilic surface: 114.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.