MMsINC Database Search


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

MMsINC code: MMs01764192

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)c1ccc(cc1)C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.195 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.83096	SlogP: 4.98594	Reactive groups: 0

Topological Properties
Globularity: 0.104795	Sterimol/B1: 2.40182	Sterimol/B2: 2.69576	Sterimol/B3: 5.50428
Sterimol/B4: 9.38368	Sterimol/L: 16.6068

Surface and Volume Properties
Accessible surface: 636.953	Positive charged surface: 390.57	Negative charged surface: 246.383	Volume: 378.375
Hydrophobic surface: 557.967	Hydrophilic surface: 78.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.