MMsINC Database Search


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

MMsINC code: MMs01844189

Type: Ionized
Formula: C₁₉H₂₅N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C19H24N6O2/c1-13-6-4-5-7-14(13)12-25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-10-8-22(2)9-11-24/h4-7H,8-12H2,1-3H3,(H,21,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0119 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -3.58763	SlogP: 0.14052	Reactive groups: 0

Topological Properties
Globularity: 0.21558	Sterimol/B1: 2.32063	Sterimol/B2: 2.79111	Sterimol/B3: 6.56588
Sterimol/B4: 10.0983	Sterimol/L: 14.5051

Surface and Volume Properties
Accessible surface: 608.231	Positive charged surface: 470.158	Negative charged surface: 138.073	Volume: 358.875
Hydrophobic surface: 429.306	Hydrophilic surface: 178.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01844188
IBS-ZINC02364255