MMsINC Database Search


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

ASINEX-ZINC04850127

MMsINC code: MMs00381170

Type: Tautomer
Formula: C₂₃H₃₆N₆

SMILES:

n1nnn(C(C)(C)C)c1C(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C23H36N6/c1-18-10-12-19(13-11-18)21(22-24-25-26-29(22)23(2,3)4)28-16-14-27(15-17-28)20-8-6-5-7-9-20/h10-13,20-21H,5-9,14-17H2,1-4H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.051 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.583 g/mol	logS: -3.67406	SlogP: 4.18322	Reactive groups: 0

Topological Properties
Globularity: 0.0935029	Sterimol/B1: 2.29462	Sterimol/B2: 3.42893	Sterimol/B3: 5.02902
Sterimol/B4: 11.0768	Sterimol/L: 16.071

Surface and Volume Properties
Accessible surface: 672.771	Positive charged surface: 465.218	Negative charged surface: 174.807	Volume: 413.25
Hydrophobic surface: 603.601	Hydrophilic surface: 69.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00381169
ASINEX-ZINC04850127