NCID-ZINC05499278

MMsINC code: MMs02468399

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)Nc1ccc(cc1)CCCC
• InChI: InChI=1/C20H25N5O5/c1-2-3-4-11-5-7-12(8-6-11)22-20-23-17-14(18(29)24-20)21-10-25(17)19-16(28)15(27)13(9-26)30-19/h5-8,10,13,15-16,19,26-28H,2-4,9H2,1H3,(H2,22,23,24,29)/t13-,15+,16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=125.241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.45 g/mol
• logS: -4.40311
• SlogP: 0.77567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663543
• Sterimol/B1: 2.50905
• Sterimol/B2: 3.46098
• Sterimol/B3: 5.17828
• Sterimol/B4: 8.79979
• Sterimol/L: 17.6894

Surface and Volume Properties

• Accessible surface: 671.75
• Positive charged surface: 475.594
• Negative charged surface: 196.156
• Volume: 378.5
• Hydrophobic surface: 385.708
• Hydrophilic surface: 286.042

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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