NCID-ZINC05386620

MMsINC code: MMs02457775

• Type: Neutral
• Formula: C₁₉H₂₇N₇O₆
• SMILES: O1C(C(=O)NCCNC(=O)NC2CCCCC2)C(O)C(O)C1n1c2NC=NC(=O)c2nc1
• InChI: InChI=1/C19H27N7O6/c27-12-13(28)18(26-9-24-11-15(26)22-8-23-16(11)29)32-14(12)17(30)20-6-7-21-19(31)25-10-4-2-1-3-5-10/h8-10,12-14,18,27-28H,1-7H2,(H,20,30)(H2,21,25,31)(H,22,23,29)/t12-,13-,14+,18-/m0/s1

Potential Energy
Epot(MMFF94)=85.4042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.468 g/mol
• logS: -2.47477
• SlogP: -1.0601
• Reactive groups: 1

Topological Properties

• Globularity: 0.0194712
• Sterimol/B1: 3.01665
• Sterimol/B2: 3.01798
• Sterimol/B3: 3.68098
• Sterimol/B4: 5.2031
• Sterimol/L: 24.4099

Surface and Volume Properties

• Accessible surface: 733.382
• Positive charged surface: 535.129
• Negative charged surface: 198.253
• Volume: 395.375
• Hydrophobic surface: 409.276
• Hydrophilic surface: 324.106

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0