NCID-ZINC05722261

MMsINC code: MMs02489183

• Type: Neutral
• Formula: C₁₄H₂₅N₅O₆
• SMILES: OC(=O)CNC(=O)CNC(=O)C(NC(=O)CNC(=O)CN)C(CC)C
• InChI: InChI=1/C14H25N5O6/c1-3-8(2)13(19-11(22)6-16-9(20)4-15)14(25)18-5-10(21)17-7-12(23)24/h8,13H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,25)(H,19,22)(H,23,24)/t8-,13-/m0/s1

Potential Energy
Epot(MMFF94)=87.1289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.383 g/mol
• logS: -1.21399
• SlogP: -3.0908
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402385
• Sterimol/B1: 1.969
• Sterimol/B2: 2.4744
• Sterimol/B3: 4.42792
• Sterimol/B4: 7.12997
• Sterimol/L: 22.3032

Surface and Volume Properties

• Accessible surface: 650.405
• Positive charged surface: 457.278
• Negative charged surface: 193.127
• Volume: 327.375
• Hydrophobic surface: 269.506
• Hydrophilic surface: 380.899

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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