NCID-ZINC01615472

MMsINC code: MMs02265130

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₆
• SMILES: O=C1NC(=NC2=C1CC(CC2)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h2-5,11,16,23H,1,6-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t11-,16-/m0/s1

Potential Energy
Epot(MMFF94)=25.3677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.46 g/mol
• logS: -2.92528
• SlogP: 0.645
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512219
• Sterimol/B1: 2.24214
• Sterimol/B2: 3.41034
• Sterimol/B3: 5.43827
• Sterimol/B4: 8.48254
• Sterimol/L: 21.6338

Surface and Volume Properties

• Accessible surface: 736.967
• Positive charged surface: 477.954
• Negative charged surface: 259.012
• Volume: 395.75
• Hydrophobic surface: 344.02
• Hydrophilic surface: 392.947

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