NCID-ZINC01725722

MMsINC code: MMs02349526

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc2)cc(nc3N)N)C)cc1)CCC(O)=O
• InChI: InChI=1/C21H23N7O5/c1-28(10-12-9-24-15-8-16(22)27-19(23)18(15)25-12)13-4-2-11(3-5-13)20(31)26-14(21(32)33)6-7-17(29)30/h2-5,8-9,14H,6-7,10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,27)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=119.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.459 g/mol
• logS: -1.55995
• SlogP: 1.1398
• Reactive groups: 0

Topological Properties

• Globularity: 0.044183
• Sterimol/B1: 2.49881
• Sterimol/B2: 3.2196
• Sterimol/B3: 4.25602
• Sterimol/B4: 10.4163
• Sterimol/L: 18.835

Surface and Volume Properties

• Accessible surface: 736.607
• Positive charged surface: 492.197
• Negative charged surface: 244.41
• Volume: 401.375
• Hydrophobic surface: 316.6
• Hydrophilic surface: 420.007

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