ANALYTICONDISCOVERY-ZINC04151669

MMsINC code: MMs00029441

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₇
• SMILES: O(C(=O)C(NC(=O)C1N(CCC(NC(=O)COC)C1)C(=O)COC)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C24H32N4O7/c1-33-13-21(29)26-16-8-9-28(22(30)14-34-2)20(11-16)23(31)27-19(24(32)35-3)10-15-12-25-18-7-5-4-6-17(15)18/h4-7,12,16,19-20,25H,8-11,13-14H2,1-3H3,(H,26,29)(H,27,31)/t16-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=161.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.541 g/mol
• logS: -3.36736
• SlogP: 0.13677
• Reactive groups: 0

Topological Properties

• Globularity: 0.141099
• Sterimol/B1: 2.57936
• Sterimol/B2: 2.63618
• Sterimol/B3: 5.9188
• Sterimol/B4: 12.9728
• Sterimol/L: 17.255

Surface and Volume Properties

• Accessible surface: 806.949
• Positive charged surface: 621.448
• Negative charged surface: 181.736
• Volume: 458.5
• Hydrophobic surface: 658.082
• Hydrophilic surface: 148.867

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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