NCID-ZINC04627982

MMsINC code: MMs02392258

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₆
• SMILES: O=C1NC(=NC(C)=C1CCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H25N5O6/c1-11-14(18(29)25-20(21)23-11)3-2-10-22-13-6-4-12(5-7-13)17(28)24-15(19(30)31)8-9-16(26)27/h4-7,15,22H,2-3,8-10H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H3,21,23,25,29)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=27.0068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.449 g/mol
• logS: -2.82555
• SlogP: 0.645
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439696
• Sterimol/B1: 2.40408
• Sterimol/B2: 3.35033
• Sterimol/B3: 6.16049
• Sterimol/B4: 7.17597
• Sterimol/L: 21.6409

Surface and Volume Properties

• Accessible surface: 731.538
• Positive charged surface: 466.523
• Negative charged surface: 265.016
• Volume: 387.25
• Hydrophobic surface: 338.818
• Hydrophilic surface: 392.72

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