MMsINC Database Search


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

MMsINC code: MMs00309697

Type: Neutral
Formula: C₂₁H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H26N6O2/c1-15(2)13-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)14-16-7-5-4-6-8-16/h4-8H,1,9-14H2,2-3H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3058 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -3.65128	SlogP: 2.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0907349	Sterimol/B1: 2.53599	Sterimol/B2: 3.84344	Sterimol/B3: 4.53591
Sterimol/B4: 9.20468	Sterimol/L: 16.936

Surface and Volume Properties
Accessible surface: 654.089	Positive charged surface: 467.108	Negative charged surface: 186.981	Volume: 382
Hydrophobic surface: 479.647	Hydrophilic surface: 174.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00309698
ASINEX-ZINC04135552