NCID-ZINC05544599

MMsINC code: MMs02473311

• Type: Neutral
• Formula: C₂₀H₂₃N₇O₆
• SMILES: O=C1N=C(NC=2NCC(=NC1=2)CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,13,22H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=83.5069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.447 g/mol
• logS: -3.07024
• SlogP: -0.8058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416927
• Sterimol/B1: 2.78992
• Sterimol/B2: 4.08206
• Sterimol/B3: 4.95024
• Sterimol/B4: 9.36221
• Sterimol/L: 19.6681

Surface and Volume Properties

• Accessible surface: 748.216
• Positive charged surface: 496.404
• Negative charged surface: 251.812
• Volume: 397.75
• Hydrophobic surface: 294.165
• Hydrophilic surface: 454.051

Pharmacophoric Properties

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