MMsINC Database Search


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

MMsINC code: MMs03402220

Type: Neutral
Formula: C₁₆H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCCC)NN\C(=C\C)\C)C

InChI:

InChI=1/C16H26N6O2/c1-5-7-8-9-10-22-12-13(21(4)16(24)18-14(12)23)17-15(22)20-19-11(3)6-2/h6,19H,5,7-10H2,1-4H3,(H2,17,18,20,23,24)/p+1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2706 kcal/mol

Physical Properties
Molecular Weight: 335.432 g/mol	logS: -3.34458	SlogP: 2.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0616211	Sterimol/B1: 2.21837	Sterimol/B2: 4.55703	Sterimol/B3: 6.06368
Sterimol/B4: 7.92664	Sterimol/L: 15.9906

Surface and Volume Properties
Accessible surface: 634.261	Positive charged surface: 465.076	Negative charged surface: 169.185	Volume: 335.5
Hydrophobic surface: 436.101	Hydrophilic surface: 198.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.