MMsINC Database Search


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

MMsINC code: MMs00441243

Type: Neutral
Formula: C₂₁H₂₆N₆O₂

SMILES:

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

InChI:

InChI=1/C21H26N6O2/c1-15(2)13-25-9-11-26(12-10-25)20-22-18-17(19(28)23-21(29)24(18)3)27(20)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)=74.498 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -3.65128	SlogP: 2.1955	Reactive groups: 0

Topological Properties
Globularity: 0.105859	Sterimol/B1: 2.90466	Sterimol/B2: 4.53581	Sterimol/B3: 5.09961
Sterimol/B4: 8.03328	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 645.304	Positive charged surface: 461.55	Negative charged surface: 183.754	Volume: 382.5
Hydrophobic surface: 468.073	Hydrophilic surface: 177.231

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

MMs00441244
ASINEX-ZINC05147903