MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00194045

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H22N2O3/c1-3-30-20-14-10-18(11-15-20)26-25(28)22-16-24(17-8-12-19(29-2)13-9-17)27-23-7-5-4-6-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.777 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.76656	SlogP: 5.5614	Reactive groups: 0

Topological Properties
Globularity: 0.0155189	Sterimol/B1: 2.63183	Sterimol/B2: 3.64066	Sterimol/B3: 5.00992
Sterimol/B4: 9.50893	Sterimol/L: 19.8328

Surface and Volume Properties
Accessible surface: 706.381	Positive charged surface: 433.226	Negative charged surface: 261.996	Volume: 388.75
Hydrophobic surface: 618.116	Hydrophilic surface: 88.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.