MMsINC Database Search


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

MMsINC code: MMs02095702

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(=O)c1cn(nc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.434 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.37772	SlogP: 5.56554	Reactive groups: 0

Topological Properties
Globularity: 0.105144	Sterimol/B1: 3.94749	Sterimol/B2: 4.35722	Sterimol/B3: 6.19922
Sterimol/B4: 7.87253	Sterimol/L: 16.4922

Surface and Volume Properties
Accessible surface: 702.338	Positive charged surface: 382.982	Negative charged surface: 319.356	Volume: 386.25
Hydrophobic surface: 635.304	Hydrophilic surface: 67.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.