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ENAMINE-ZINC06657807

 MMsINC code: MMs01694996
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCCC1CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)COc1ccccc1
InChI:   InChI=1/C22H23N3O4/c26-21(15-29-16-7-2-1-3-8-16)25(13-17-9-6-12-28-17)14-20-23-19-11-5-4-10-18(19)22(27)24-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,23,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.79777  SlogP: 2.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135774  Sterimol/B1: 2.80401  Sterimol/B2: 3.71606  Sterimol/B3: 4.43969
  Sterimol/B4: 10.3635  Sterimol/L: 16.5726 
 
 Surface and Volume Properties
  Accessible surface: 677.257  Positive charged surface: 428.743  Negative charged surface: 248.514  Volume: 373.125
  Hydrophobic surface: 557.905  Hydrophilic surface: 119.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.