ENAMINE-ZINC03459945

MMsINC code: MMs01456620

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₄
• SMILES: O=C1N(CC(=O)NC(=O)NC2CCCC2)C(=O)NC1(C)c1ccccc1
• InChI: InChI=1/C18H22N4O4/c1-18(12-7-3-2-4-8-12)15(24)22(17(26)21-18)11-14(23)20-16(25)19-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,21,26)(H2,19,20,23,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=33.0328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.398 g/mol
• logS: -3.48662
• SlogP: 1.5335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638879
• Sterimol/B1: 2.7843
• Sterimol/B2: 3.15469
• Sterimol/B3: 4.55256
• Sterimol/B4: 7.51161
• Sterimol/L: 17.066

Surface and Volume Properties

• Accessible surface: 622.254
• Positive charged surface: 401.29
• Negative charged surface: 220.964
• Volume: 332.375
• Hydrophobic surface: 431.849
• Hydrophilic surface: 190.405

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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