MMsINC Database Search


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

MMsINC code: MMs00677205

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C25H22N2O2/c1-3-17-8-10-18(11-9-17)24-16-22(21-6-4-5-7-23(21)27-24)25(28)26-19-12-14-20(29-2)15-13-19/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)=128.526 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.37811	SlogP: 5.72507	Reactive groups: 0

Topological Properties
Globularity: 0.0205541	Sterimol/B1: 2.02656	Sterimol/B2: 2.27008	Sterimol/B3: 4.22722
Sterimol/B4: 10.7791	Sterimol/L: 19.9203

Surface and Volume Properties
Accessible surface: 680.534	Positive charged surface: 414.148	Negative charged surface: 255.03	Volume: 382
Hydrophobic surface: 601.016	Hydrophilic surface: 79.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.