NCID-ZINC04824213

MMsINC code: MMs02410202

• Type: Neutral
• Formula: C₁₉H₂₄N₆O₆
• SMILES: O=C1NC(=NC=C1NCCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C19H24N6O6/c20-19-23-10-14(17(29)25-19)22-9-1-8-21-12-4-2-11(3-5-12)16(28)24-13(18(30)31)6-7-15(26)27/h2-5,10,13,21-22H,1,6-9H2,(H,24,28)(H,26,27)(H,30,31)(H3,20,23,25,29)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=49.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.437 g/mol
• logS: -2.46037
• SlogP: -0.5881
• Reactive groups: 0

Topological Properties

• Globularity: 0.029822
• Sterimol/B1: 2.58012
• Sterimol/B2: 3.339
• Sterimol/B3: 5.01381
• Sterimol/B4: 9.11213
• Sterimol/L: 22.0372

Surface and Volume Properties

• Accessible surface: 736.754
• Positive charged surface: 488.362
• Negative charged surface: 248.392
• Volume: 386
• Hydrophobic surface: 317.548
• Hydrophilic surface: 419.206

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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