NCID-ZINC05812802

MMsINC code: MMs02501781

• Type: Neutral
• Formula: C₂₃H₂₃N₅O₅
• SMILES: O1C(CO)C(N=[N+]=[N-])CC1N1C=C(Cc2cc(OCc3ccccc3)ccc2)C(=O)NC1=O
• InChI: InChI=1/C23H23N5O5/c24-27-26-19-11-21(33-20(19)13-29)28-12-17(22(30)25-23(28)31)9-16-7-4-8-18(10-16)32-14-15-5-2-1-3-6-15/h1-8,10,12,19-21,29H,9,11,13-14H2,(H,25,30,31)/t19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=86.7793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.467 g/mol
• logS: -4.30186
• SlogP: 3.29637
• Reactive groups: 1

Topological Properties

• Globularity: 0.127327
• Sterimol/B1: 4.52053
• Sterimol/B2: 4.68729
• Sterimol/B3: 5.23522
• Sterimol/B4: 8.35663
• Sterimol/L: 16.0205

Surface and Volume Properties

• Accessible surface: 713.421
• Positive charged surface: 411.09
• Negative charged surface: 302.33
• Volume: 407.625
• Hydrophobic surface: 466.725
• Hydrophilic surface: 246.696

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1