ASINEX-ZINC04847490

MMsINC code: MMs00377460

• Type: Ionized
• Formula: C₂₂H₃₃N₆O₃+
• SMILES: O=C1Nc2cc(C)c(cc2C=C1C[NH+](C(CC)c1nnnn1CCOC)CCCO)C
• InChI: InChI=1/C22H32N6O3/c1-5-20(21-24-25-26-28(21)8-10-31-4)27(7-6-9-29)14-18-13-17-11-15(2)16(3)12-19(17)23-22(18)30/h11-13,20,29H,5-10,14H2,1-4H3,(H,23,30)/p+1/t20-/m0/s1

Potential Energy
Epot(MMFF94)=37.3161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.545 g/mol
• logS: -3.16128
• SlogP: 1.05234
• Reactive groups: 0

Topological Properties

• Globularity: 0.145432
• Sterimol/B1: 1.969
• Sterimol/B2: 7.106
• Sterimol/B3: 7.62507
• Sterimol/B4: 8.05147
• Sterimol/L: 16.9843

Surface and Volume Properties

• Accessible surface: 740.799
• Positive charged surface: 509.303
• Negative charged surface: 198.005
• Volume: 429.375
• Hydrophobic surface: 575.756
• Hydrophilic surface: 165.043

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0