NCID-ZINC01710602

MMsINC code: MMs02337833

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2cnc(nc2N)N)C)cc1)CCC(O)=O
• InChI: InChI=1/C18H22N6O5/c1-24(9-11-8-21-18(20)23-15(11)19)12-4-2-10(3-5-12)16(27)22-13(17(28)29)6-7-14(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,19,20,21,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=42.6876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.411 g/mol
• logS: -2.55931
• SlogP: 0.5916
• Reactive groups: 0

Topological Properties

• Globularity: 0.118867
• Sterimol/B1: 2.24141
• Sterimol/B2: 3.82777
• Sterimol/B3: 5.85957
• Sterimol/B4: 8.70194
• Sterimol/L: 16.8155

Surface and Volume Properties

• Accessible surface: 658.883
• Positive charged surface: 442.106
• Negative charged surface: 216.777
• Volume: 360
• Hydrophobic surface: 272.698
• Hydrophilic surface: 386.185

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1