ASINEX-ZINC04847426

MMsINC code: MMs00377336

• Type: Ionized
• Formula: C₂₂H₃₁N₆O₃+
• SMILES: O1CCCC1C[NH+](CC1=Cc2cc(ccc2NC1=O)CC)Cc1nnnn1CCOC
• InChI: InChI=1/C22H30N6O3/c1-3-16-6-7-20-17(11-16)12-18(22(29)23-20)13-27(14-19-5-4-9-31-19)15-21-24-25-26-28(21)8-10-30-2/h6-7,11-12,19H,3-5,8-10,13-15H2,1-2H3,(H,23,29)/p+1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=29.6102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.529 g/mol
• logS: -3.36939
• SlogP: 1.01427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865566
• Sterimol/B1: 3.31387
• Sterimol/B2: 4.827
• Sterimol/B3: 5.58936
• Sterimol/B4: 6.11931
• Sterimol/L: 17.0539

Surface and Volume Properties

• Accessible surface: 667.456
• Positive charged surface: 488.26
• Negative charged surface: 145.727
• Volume: 420
• Hydrophobic surface: 551.471
• Hydrophilic surface: 115.985

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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