PUBCHEM-ZINC03872014

MMsINC code: MMs03080895

• Type: Neutral
• Formula: C₂₃H₂₉N₇O₆
• SMILES: O1C(C(=O)NCC)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NCCc1ccc(cc1)CCC(O)=O
• InChI: InChI=1/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18+,22-/m1/s1

Potential Energy
Epot(MMFF94)=90.5846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.528 g/mol
• logS: -3.80536
• SlogP: -0.06896
• Reactive groups: 0

Topological Properties

• Globularity: 0.0195869
• Sterimol/B1: 2.23282
• Sterimol/B2: 3.66929
• Sterimol/B3: 4.21645
• Sterimol/B4: 8.08621
• Sterimol/L: 28.1565

Surface and Volume Properties

• Accessible surface: 832.142
• Positive charged surface: 602.99
• Negative charged surface: 229.152
• Volume: 451.5
• Hydrophobic surface: 450.733
• Hydrophilic surface: 381.409

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0