NCID-ZINC05462639

MMsINC code: MMs02464269

• Type: Neutral
• Formula: C₂₄H₂₇N₇O₅
• SMILES: O(C(=O)C(NC(=O)c1ccc(cc1)\C=C/c1nc2c(nc(nc2N)N)nc1)CCC(OCC)=O)CC
• InChI: InChI=1/C24H27N7O5/c1-3-35-18(32)12-11-17(23(34)36-4-2)29-22(33)15-8-5-14(6-9-15)7-10-16-13-27-21-19(28-16)20(25)30-24(26)31-21/h5-10,13,17H,3-4,11-12H2,1-2H3,(H,29,33)(H4,25,26,27,30,31)/b10-7-/t17-/m0/s1

Potential Energy
Epot(MMFF94)=114.522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.524 g/mol
• logS: -5.27954
• SlogP: 1.7594
• Reactive groups: 1

Topological Properties

• Globularity: 0.182238
• Sterimol/B1: 2.104
• Sterimol/B2: 5.51174
• Sterimol/B3: 6.87031
• Sterimol/B4: 13.0422
• Sterimol/L: 16.9176

Surface and Volume Properties

• Accessible surface: 825.687
• Positive charged surface: 566.569
• Negative charged surface: 259.119
• Volume: 453.625
• Hydrophobic surface: 476.155
• Hydrophilic surface: 349.532

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0