NCID-ZINC04556708

MMsINC code: MMs02391208

• Type: Neutral
• Formula: C₂₁H₄₀N₆O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O)C(NC(=O)CC)CC(C)C
• InChI: InChI=1/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24)/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=36.398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.589 g/mol
• logS: -4.19285
• SlogP: 0.40517
• Reactive groups: 1

Topological Properties

• Globularity: 0.115057
• Sterimol/B1: 2.30201
• Sterimol/B2: 4.52183
• Sterimol/B3: 4.79212
• Sterimol/B4: 10.9205
• Sterimol/L: 18.606

Surface and Volume Properties

• Accessible surface: 803.3
• Positive charged surface: 578.593
• Negative charged surface: 224.708
• Volume: 450.5
• Hydrophobic surface: 433.416
• Hydrophilic surface: 369.884

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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