MMsINC Database Search


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

MMsINC code: MMs03432576

Type: Neutral
Formula: C₁₈H₂₀N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1CC)C)C

InChI:

InChI=1/C18H19N5O2/c1-5-12-8-6-7-9-13(12)23-11(2)10-22-14-15(19-17(22)23)20(3)18(25)21(4)16(14)24/h6-10H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9563 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -4.16377	SlogP: 2.05669	Reactive groups: 0

Topological Properties
Globularity: 0.142719	Sterimol/B1: 2.51579	Sterimol/B2: 3.87213	Sterimol/B3: 6.51447
Sterimol/B4: 6.88375	Sterimol/L: 15.1858

Surface and Volume Properties
Accessible surface: 569.579	Positive charged surface: 419.93	Negative charged surface: 149.65	Volume: 321.5
Hydrophobic surface: 434.138	Hydrophilic surface: 135.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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.