NCID-ZINC04826295

MMsINC code: MMs02410606

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H23N7O6/c22-21-27-17-16(19(32)28-21)25-13(10-24-17)2-1-9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,1-2,7-9H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=70.5605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.458 g/mol
• logS: -2.28858
• SlogP: 0.25867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367722
• Sterimol/B1: 2.26869
• Sterimol/B2: 3.13859
• Sterimol/B3: 5.83687
• Sterimol/B4: 8.55636
• Sterimol/L: 23.6776

Surface and Volume Properties

• Accessible surface: 773.576
• Positive charged surface: 498.011
• Negative charged surface: 275.565
• Volume: 410.125
• Hydrophobic surface: 327.095
• Hydrophilic surface: 446.481

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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