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ENAMINE-ZINC03471568

 MMsINC code: MMs01461518
Type: Neutral
Formula: C22H30N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCC(=O)N(C(C)C)C(C)C)=O
InChI:   InChI=1/C22H30N2O5/c1-13(2)9-10-23-20(26)17-8-7-16(11-18(17)21(23)27)22(28)29-12-19(25)24(14(3)4)15(5)6/h7-8,11,13-15H,9-10,12H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -5.2513  SlogP: 3.1309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304194  Sterimol/B1: 3.35216  Sterimol/B2: 3.47134  Sterimol/B3: 4.16329
  Sterimol/B4: 5.29882  Sterimol/L: 21.2398 
 
 Surface and Volume Properties
  Accessible surface: 714.514  Positive charged surface: 454.282  Negative charged surface: 260.232  Volume: 399.25
  Hydrophobic surface: 468.743  Hydrophilic surface: 245.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.