PUBCHEM-ZINC03783053

MMsINC code: MMs03075987

• Type: Ionized
• Formula: C₁₉H₃₁N₄O₆+3
• SMILES: OC(=O)C[NH+]1CCC[NH+](Cc2nc(C[NH+](CCC1)CC(O)=O)ccc2)CC(O)=O
• InChI: InChI=1/C19H28N4O6/c24-17(25)12-21-6-2-8-22(13-18(26)27)10-15-4-1-5-16(20-15)11-23(9-3-7-21)14-19(28)29/h1,4-5H,2-3,6-14H2,(H,24,25)(H,26,27)(H,28,29)/p+3

Potential Energy
Epot(MMFF94)=112.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.479 g/mol
• logS: -0.5401
• SlogP: -3.6833
• Reactive groups: 0

Topological Properties

• Globularity: 0.333949
• Sterimol/B1: 2.41184
• Sterimol/B2: 5.47563
• Sterimol/B3: 7.65282
• Sterimol/B4: 8.13541
• Sterimol/L: 13.8651

Surface and Volume Properties

• Accessible surface: 633.178
• Positive charged surface: 440.082
• Negative charged surface: 193.096
• Volume: 393
• Hydrophobic surface: 324.172
• Hydrophilic surface: 309.006

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0