NCID-ZINC04821784

MMsINC code: MMs02409467

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₆
• SMILES: O=C1NC(=NC(=C1CCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1ccccc1)N
• InChI: InChI=1/C25H27N5O6/c26-25-29-21(15-5-2-1-3-6-15)18(23(34)30-25)7-4-14-27-17-10-8-16(9-11-17)22(33)28-19(24(35)36)12-13-20(31)32/h1-3,5-6,8-11,19,27H,4,7,12-14H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=54.6538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.52 g/mol
• logS: -4.58609
• SlogP: 1.7823
• Reactive groups: 0

Topological Properties

• Globularity: 0.069371
• Sterimol/B1: 2.46026
• Sterimol/B2: 3.23671
• Sterimol/B3: 6.77168
• Sterimol/B4: 9.02848
• Sterimol/L: 21.394

Surface and Volume Properties

• Accessible surface: 813.286
• Positive charged surface: 503.21
• Negative charged surface: 310.076
• Volume: 447.25
• Hydrophobic surface: 425.846
• Hydrophilic surface: 387.44

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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