NCID-ZINC04958384

MMsINC code: MMs02418586

• Type: Neutral
• Formula: C₂₀H₂₉N₅O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CN)C(O)=O
• InChI: InChI=1/C20H29N5O7/c21-10-16(26)23-12-18(28)24-11-17(27)22-9-5-4-8-15(19(29)30)25-20(31)32-13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13,21H2,(H,22,27)(H,23,26)(H,24,28)(H,25,31)(H,29,30)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=67.1286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.48 g/mol
• logS: -2.41805
• SlogP: -0.89
• Reactive groups: 0

Topological Properties

• Globularity: 0.0159888
• Sterimol/B1: 2.42912
• Sterimol/B2: 2.52194
• Sterimol/B3: 4.25271
• Sterimol/B4: 11.9019
• Sterimol/L: 25.5372

Surface and Volume Properties

• Accessible surface: 839.267
• Positive charged surface: 573.522
• Negative charged surface: 265.744
• Volume: 419.625
• Hydrophobic surface: 466.589
• Hydrophilic surface: 372.678

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0