ASINEX-ZINC01326898

MMsINC code: MMs00235608

• Type: Ionized
• Formula: C₂₄H₂₉N₆O₄+
• SMILES: O(CC)c1cc2C=C(C[NH+](Cc3nnnn3Cc3ccc(OC)cc3)CCO)C(=O)Nc2cc1
• InChI: InChI=1/C24H28N6O4/c1-3-34-21-8-9-22-18(13-21)12-19(24(32)25-22)15-29(10-11-31)16-23-26-27-28-30(23)14-17-4-6-20(33-2)7-5-17/h4-9,12-13,31H,3,10-11,14-16H2,1-2H3,(H,25,32)/p+1

Potential Energy
Epot(MMFF94)=59.9464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.534 g/mol
• logS: -3.53592
• SlogP: 1.0744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682994
• Sterimol/B1: 2.76046
• Sterimol/B2: 3.69319
• Sterimol/B3: 6.37138
• Sterimol/B4: 7.50489
• Sterimol/L: 22.3185

Surface and Volume Properties

• Accessible surface: 779.281
• Positive charged surface: 544.936
• Negative charged surface: 200.035
• Volume: 447.25
• Hydrophobic surface: 608.898
• Hydrophilic surface: 170.383

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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