NCID-ZINC04628062

MMsINC code: MMs02392272

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₆
• SMILES: O=C1NC(=NC=C1NCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C18H22N6O6/c19-18-22-9-13(16(28)24-18)21-8-7-20-11-3-1-10(2-4-11)15(27)23-12(17(29)30)5-6-14(25)26/h1-4,9,12,20-21H,5-8H2,(H,23,27)(H,25,26)(H,29,30)(H3,19,22,24,28)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=62.4936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.41 g/mol
• logS: -2.2586
• SlogP: -0.9782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0288147
• Sterimol/B1: 2.32608
• Sterimol/B2: 2.65556
• Sterimol/B3: 5.00779
• Sterimol/B4: 8.69516
• Sterimol/L: 21.683

Surface and Volume Properties

• Accessible surface: 701.439
• Positive charged surface: 456.457
• Negative charged surface: 244.981
• Volume: 365.5
• Hydrophobic surface: 287.092
• Hydrophilic surface: 414.347

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