ENAMINE-ZINC05291215

MMsINC code: MMs01607168

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)NC(=O)NC(C)(C)C
• InChI: InChI=1/C22H27N3O4/c1-22(2,3)25-21(28)24-18(26)13-29-20(27)19-14-9-5-4-6-11-16(14)23-17-12-8-7-10-15(17)19/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H2,24,25,26,28)

Potential Energy
Epot(MMFF94)=99.4693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -5.34191
• SlogP: 3.28474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488962
• Sterimol/B1: 2.16235
• Sterimol/B2: 5.37569
• Sterimol/B3: 5.86517
• Sterimol/B4: 6.80289
• Sterimol/L: 18.5937

Surface and Volume Properties

• Accessible surface: 683.898
• Positive charged surface: 443.689
• Negative charged surface: 235.374
• Volume: 380.375
• Hydrophobic surface: 498.228
• Hydrophilic surface: 185.67

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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