MMsINC Database Search


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

MMsINC code: MMs01581122

Type: Tautomer
Formula: C₂₂H₂₆N₄O₃

SMILES:

O(CC)c1ccccc1N1CC(CC1=O)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H26N4O3/c1-2-29-19-8-4-3-7-18(19)26-16-17(15-21(26)27)22(28)25-13-11-24(12-14-25)20-9-5-6-10-23-20/h3-10,17H,2,11-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.247 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -2.6361	SlogP: 2.182	Reactive groups: 0

Topological Properties
Globularity: 0.0347825	Sterimol/B1: 1.96936	Sterimol/B2: 2.86669	Sterimol/B3: 4.77133
Sterimol/B4: 8.82678	Sterimol/L: 19.4552

Surface and Volume Properties
Accessible surface: 679.195	Positive charged surface: 484.477	Negative charged surface: 194.718	Volume: 383.75
Hydrophobic surface: 576.69	Hydrophilic surface: 102.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01581121
ENAMINE-ZINC05062489