MMsINC Database Search


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

MMsINC code: MMs03351355

Type: Neutral
Formula: C₁₉H₂₄N₅O₂+

SMILES:

O=C1N(CC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)C)C)C

InChI:

InChI=1/C19H23N5O2/c1-5-22-17(25)15-16(21(4)19(22)26)20-18-23(10-13(3)11-24(15)18)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3804 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.37046	SlogP: 2.69672	Reactive groups: 0

Topological Properties
Globularity: 0.0597766	Sterimol/B1: 2.85104	Sterimol/B2: 4.39711	Sterimol/B3: 5.18872
Sterimol/B4: 6.97605	Sterimol/L: 17.2888

Surface and Volume Properties
Accessible surface: 613.04	Positive charged surface: 453.141	Negative charged surface: 159.898	Volume: 344.5
Hydrophobic surface: 481.947	Hydrophilic surface: 131.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.