NCID-ZINC01615473

MMsINC code: MMs02265132

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=25.5108 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: 0.0269423
• Sterimol/B1: 2.15699
• Sterimol/B2: 2.50412
• Sterimol/B3: 5.08029
• Sterimol/B4: 7.72586
• Sterimol/L: 21.6814

Surface and Volume Properties

• Accessible surface: 733.534
• Positive charged surface: 475.815
• Negative charged surface: 257.72
• Volume: 395.375
• Hydrophobic surface: 343.292
• Hydrophilic surface: 390.242

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