NCID-ZINC05845672

MMsINC code: MMs02506606

• Type: Neutral
• Formula: C₁₇H₂₇N₅O₇
• SMILES: O=C1NC(=O)N(C=C1)CCCCCCOC(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C17H27N5O7/c18-15(26)19-8-5-6-12(14(24)25)20-17(28)29-11-4-2-1-3-9-22-10-7-13(23)21-16(22)27/h7,10,12H,1-6,8-9,11H2,(H,20,28)(H,24,25)(H3,18,19,26)(H,21,23,27)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=-40.8259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.431 g/mol
• logS: -1.88269
• SlogP: 0.2402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0197878
• Sterimol/B1: 3.1474
• Sterimol/B2: 3.53344
• Sterimol/B3: 5.9947
• Sterimol/B4: 6.75804
• Sterimol/L: 23.4243

Surface and Volume Properties

• Accessible surface: 750.017
• Positive charged surface: 517.594
• Negative charged surface: 232.424
• Volume: 374.5
• Hydrophobic surface: 359.772
• Hydrophilic surface: 390.245

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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