MMsINC Database Search


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

MMsINC code: MMs03414120

Type: Ionized
Formula: C₁₉H₂₉N₄O₂+

SMILES:

O(CC([NH2+]CCN(CC)COc1ncccc1)CC)c1ncccc1

InChI:

InChI=1/C19H28N4O2/c1-3-17(15-24-18-9-5-7-11-21-18)20-13-14-23(4-2)16-25-19-10-6-8-12-22-19/h5-12,17,20H,3-4,13-16H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9265 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -1.58835	SlogP: 1.5558	Reactive groups: 0

Topological Properties
Globularity: 0.138465	Sterimol/B1: 2.23357	Sterimol/B2: 5.47987	Sterimol/B3: 5.66678
Sterimol/B4: 7.58526	Sterimol/L: 18.3706

Surface and Volume Properties
Accessible surface: 684.409	Positive charged surface: 518.645	Negative charged surface: 165.764	Volume: 365.625
Hydrophobic surface: 589.083	Hydrophilic surface: 95.326

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

Parent related molecule:

MMs03414119
PUBCHEM-ZINC05846749