PUBCHEM-ZINC06135071

MMsINC code: MMs03555220

• Type: Neutral
• Formula: C₂₅H₄₀N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H40N4O5/c1-15(2)13-19(22(31)27-18(21(26)30)14-17-11-9-8-10-12-17)28-23(32)20(16(3)4)29-24(33)34-25(5,6)7/h8-12,15-16,18-20H,13-14H2,1-7H3,(H2,26,30)(H,27,31)(H,28,32)(H,29,33)/t18-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=111.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.618 g/mol
• logS: -5.5648
• SlogP: 2.27937
• Reactive groups: 0

Topological Properties

• Globularity: 0.112537
• Sterimol/B1: 2.09132
• Sterimol/B2: 4.17008
• Sterimol/B3: 7.54934
• Sterimol/B4: 8.94486
• Sterimol/L: 18.0746

Surface and Volume Properties

• Accessible surface: 804.937
• Positive charged surface: 526.32
• Negative charged surface: 278.617
• Volume: 479.5
• Hydrophobic surface: 515.049
• Hydrophilic surface: 289.888

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0