ENAMINE-ZINC03509956

MMsINC code: MMs01482097

• Type: Neutral
• Formula: C₂₂H₂₁N₃O₅
• SMILES: o1cccc1CNC(=O)NC(=O)COC(=O)c1c2CCCCc2nc2c1cccc2
• InChI: InChI=1/C22H21N3O5/c26-19(25-22(28)23-12-14-6-5-11-29-14)13-30-21(27)20-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)20/h1,3,5-7,9,11H,2,4,8,10,12-13H2,(H2,23,25,26,28)

Potential Energy
Epot(MMFF94)=63.2747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.426 g/mol
• logS: -5.36453
• SlogP: 3.15574
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323836
• Sterimol/B1: 2.42807
• Sterimol/B2: 3.71067
• Sterimol/B3: 3.90053
• Sterimol/B4: 9.684
• Sterimol/L: 19.9433

Surface and Volume Properties

• Accessible surface: 706.747
• Positive charged surface: 419.73
• Negative charged surface: 281.482
• Volume: 373.25
• Hydrophobic surface: 534.549
• Hydrophilic surface: 172.198

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