PUBCHEM-ZINC03593058

MMsINC code: MMs03018154

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NN)(C)C
• InChI: InChI=1/C21H26N4O4/c1-21(2,24-20(28)29-14-16-11-7-4-8-12-16)19(27)23-17(18(26)25-22)13-15-9-5-3-6-10-15/h3-12,17H,13-14,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=112.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.463 g/mol
• logS: -4.52268
• SlogP: 1.67517
• Reactive groups: 0

Topological Properties

• Globularity: 0.12195
• Sterimol/B1: 2.14011
• Sterimol/B2: 4.50618
• Sterimol/B3: 4.58256
• Sterimol/B4: 9.62861
• Sterimol/L: 17.8164

Surface and Volume Properties

• Accessible surface: 692.957
• Positive charged surface: 419.303
• Negative charged surface: 273.654
• Volume: 385.875
• Hydrophobic surface: 488.188
• Hydrophilic surface: 204.769

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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