MMsINC Database Search


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

MMsINC code: MMs03115449

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCc1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H23N3O2/c1-18-8-6-12-21(14-18)28-24(25(29)26-17-19-9-4-3-5-10-19)16-23(27-28)20-11-7-13-22(15-20)30-2/h3-16H,17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7168 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.52522	SlogP: 5.05272	Reactive groups: 0

Topological Properties
Globularity: 0.0540777	Sterimol/B1: 2.43724	Sterimol/B2: 2.60793	Sterimol/B3: 4.62982
Sterimol/B4: 12.3437	Sterimol/L: 18.2441

Surface and Volume Properties
Accessible surface: 724.915	Positive charged surface: 441.328	Negative charged surface: 283.587	Volume: 396.125
Hydrophobic surface: 663.147	Hydrophilic surface: 61.768

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.