MMsINC Database Search


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

MMsINC code: MMs01619227

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C25H22N2O/c28-25(24-16-15-21-13-7-8-14-23(21)27-24)26-18-17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22H,17-18H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.326 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -5.94607	SlogP: 5.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0776592	Sterimol/B1: 2.48249	Sterimol/B2: 3.08348	Sterimol/B3: 5.70599
Sterimol/B4: 8.92048	Sterimol/L: 17.5937

Surface and Volume Properties
Accessible surface: 677.644	Positive charged surface: 384.879	Negative charged surface: 287.381	Volume: 374.125
Hydrophobic surface: 607.038	Hydrophilic surface: 70.606

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.