NCID-ZINC05801354

MMsINC code: MMs02497878

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₆
• SMILES: O=C1NC(=NC=2NCCC(C1=2)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N5O6/c22-21-25-17-16(19(30)26-21)12(9-10-23-17)4-1-11-2-5-13(6-3-11)18(29)24-14(20(31)32)7-8-15(27)28/h2-3,5-6,12,14H,1,4,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=26.725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.46 g/mol
• logS: -3.73173
• SlogP: -0.06743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578372
• Sterimol/B1: 2.85676
• Sterimol/B2: 3.35709
• Sterimol/B3: 6.0668
• Sterimol/B4: 6.82618
• Sterimol/L: 19.7068

Surface and Volume Properties

• Accessible surface: 725.323
• Positive charged surface: 482.073
• Negative charged surface: 243.251
• Volume: 394.5
• Hydrophobic surface: 308.322
• Hydrophilic surface: 417.001

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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