NCID-ZINC05085967

MMsINC code: MMs02439133

• Type: Neutral
• Formula: C₂₄H₂₉N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CCNc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)N
• InChI: InChI=1/C24H29N7O6/c1-3-36-18(32)10-9-17(23(35)37-4-2)29-21(33)14-5-7-15(8-6-14)26-12-11-16-13-27-20-19(28-16)22(34)31-24(25)30-20/h5-8,13,17,26H,3-4,9-12H2,1-2H3,(H,29,33)(H3,25,27,30,31,34)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=84.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.539 g/mol
• logS: -3.56589
• SlogP: 0.82557
• Reactive groups: 1

Topological Properties

• Globularity: 0.111211
• Sterimol/B1: 2.46861
• Sterimol/B2: 3.09581
• Sterimol/B3: 6.81384
• Sterimol/B4: 11.7781
• Sterimol/L: 21.7191

Surface and Volume Properties

• Accessible surface: 885.033
• Positive charged surface: 607.658
• Negative charged surface: 277.375
• Volume: 466.5
• Hydrophobic surface: 505.807
• Hydrophilic surface: 379.226

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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