NCID-ZINC05845667

MMsINC code: MMs02506604

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₇
• SMILES: O=C1NC(=O)N(C=C1)CCCCCOC(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C16H25N5O7/c17-14(25)18-7-4-5-11(13(23)24)19-16(27)28-10-3-1-2-8-21-9-6-12(22)20-15(21)26/h6,9,11H,1-5,7-8,10H2,(H,19,27)(H,23,24)(H3,17,18,25)(H,20,22,26)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-41.5955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.404 g/mol
• logS: -1.68092
• SlogP: -0.1499
• Reactive groups: 0

Topological Properties

• Globularity: 0.0248841
• Sterimol/B1: 3.23534
• Sterimol/B2: 3.4523
• Sterimol/B3: 4.12099
• Sterimol/B4: 8.71319
• Sterimol/L: 21.5177

Surface and Volume Properties

• Accessible surface: 718.417
• Positive charged surface: 490.866
• Negative charged surface: 227.551
• Volume: 355.625
• Hydrophobic surface: 330.23
• Hydrophilic surface: 388.187

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