PUBCHEM-ZINC05138293

MMsINC code: MMs03210280

• Type: Neutral
• Formula: C₁₄H₂₆N₄O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NC(C(=O)NO)C)C1NCCC1
• InChI: InChI=1/C14H26N4O4/c1-8(2)7-11(14(21)16-9(3)12(19)18-22)17-13(20)10-5-4-6-15-10/h8-11,15,22H,4-7H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)/t9-,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=96.7542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.386 g/mol
• logS: -2.22358
• SlogP: -0.7206
• Reactive groups: 0

Topological Properties

• Globularity: 0.0586393
• Sterimol/B1: 1.99811
• Sterimol/B2: 3.26518
• Sterimol/B3: 4.74738
• Sterimol/B4: 7.65116
• Sterimol/L: 17.3658

Surface and Volume Properties

• Accessible surface: 591.403
• Positive charged surface: 416.331
• Negative charged surface: 175.072
• Volume: 305.375
• Hydrophobic surface: 336.294
• Hydrophilic surface: 255.109

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1