NCID-ZINC01579969

MMsINC code: MMs02237670

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2cc3c(nc(nc3N)N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C21H23N7O5/c1-28(10-11-8-14-17(22)26-21(23)27-18(14)24-9-11)13-4-2-12(3-5-13)19(31)25-15(20(32)33)6-7-16(29)30/h2-5,8-9,15H,6-7,10H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,24,26,27)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=63.8858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.459 g/mol
• logS: -4.38491
• SlogP: 1.1398
• Reactive groups: 0

Topological Properties

• Globularity: 0.11732
• Sterimol/B1: 2.44866
• Sterimol/B2: 4.21024
• Sterimol/B3: 5.88394
• Sterimol/B4: 10.3462
• Sterimol/L: 17.3599

Surface and Volume Properties

• Accessible surface: 721.064
• Positive charged surface: 470.528
• Negative charged surface: 244.795
• Volume: 401.625
• Hydrophobic surface: 295.077
• Hydrophilic surface: 425.987

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0