NCID-ZINC01702426

MMsINC code: MMs02331766

• Type: Neutral
• Formula: C₂₄H₂₄N₈O₅
• SMILES: OC(=O)C(NC(=O)c1c2c(cccc2)c(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=160.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.507 g/mol
• logS: -5.12637
• SlogP: 1.688
• Reactive groups: 0

Topological Properties

• Globularity: 0.050507
• Sterimol/B1: 2.72434
• Sterimol/B2: 5.22466
• Sterimol/B3: 5.80197
• Sterimol/B4: 7.27687
• Sterimol/L: 21.3536

Surface and Volume Properties

• Accessible surface: 787.701
• Positive charged surface: 517.889
• Negative charged surface: 260.377
• Volume: 446.125
• Hydrophobic surface: 356.713
• Hydrophilic surface: 430.988

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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