NCID-ZINC01702726

MMsINC code: MMs02331979

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2cc3c(nc(nc3N)N)nc2)cc1)CCC(O)=O
• InChI: InChI=1/C20H21N7O5/c21-16-13-7-10(9-24-17(13)27-20(22)26-16)8-23-12-3-1-11(2-4-12)18(30)25-14(19(31)32)5-6-15(28)29/h1-4,7,9,14,23H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=41.3059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.432 g/mol
• logS: -4.25396
• SlogP: 1.1155
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369961
• Sterimol/B1: 2.28772
• Sterimol/B2: 3.51128
• Sterimol/B3: 5.62045
• Sterimol/B4: 7.19229
• Sterimol/L: 21.6491

Surface and Volume Properties

• Accessible surface: 727.653
• Positive charged surface: 461.465
• Negative charged surface: 261.007
• Volume: 385.5
• Hydrophobic surface: 283.443
• Hydrophilic surface: 444.21

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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