PUBCHEM-ZINC03873606

MMsINC code: MMs03082000

• Type: Neutral
• Formula: C₂₅H₃₆N₄O₄
• SMILES: O=C1NCCCCCCn2c3c(c(CC1NC(=O)C(CC(C)C)CC(=O)NO)c2)cccc3
• InChI: InChI=1/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-/m1/s1

Potential Energy
Epot(MMFF94)=228.273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.587 g/mol
• logS: -4.4981
• SlogP: 3.18297
• Reactive groups: 0

Topological Properties

• Globularity: 0.149622
• Sterimol/B1: 3.70584
• Sterimol/B2: 5.09865
• Sterimol/B3: 5.18159
• Sterimol/B4: 8.24132
• Sterimol/L: 16.4075

Surface and Volume Properties

• Accessible surface: 700.78
• Positive charged surface: 498.435
• Negative charged surface: 199.869
• Volume: 447.375
• Hydrophobic surface: 505.934
• Hydrophilic surface: 194.846

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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