MMsINC Database Search


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

MMsINC code: MMs01710104

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)CC)c1cn(nc1-c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-3-25-13-15-26(16-14-25)23(28)21-17-27(19-10-5-4-6-11-19)24-22(21)20-12-8-7-9-18(20)2/h4-12,17H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.333 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.82197	SlogP: 3.62542	Reactive groups: 0

Topological Properties
Globularity: 0.0584951	Sterimol/B1: 2.24601	Sterimol/B2: 4.99683	Sterimol/B3: 7.32716
Sterimol/B4: 7.78568	Sterimol/L: 15.6295

Surface and Volume Properties
Accessible surface: 650.27	Positive charged surface: 416.904	Negative charged surface: 233.367	Volume: 382.25
Hydrophobic surface: 585.681	Hydrophilic surface: 64.589

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01710105
ENAMINE-ZINC06881701