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ENAMINE-ZINC05866391

 MMsINC code: MMs01643700
Type: Tautomer
Formula: C23H32N2O3
SMILES:   O(CC)c1ccccc1N1CCN(CC1)CC(O)COc1cc(ccc1)CC
InChI:   InChI=1/C23H32N2O3/c1-3-19-8-7-9-21(16-19)28-18-20(26)17-24-12-14-25(15-13-24)22-10-5-6-11-23(22)27-4-2/h5-11,16,20,26H,3-4,12-15,17-18H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -4.36793  SlogP: 3.20957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459638  Sterimol/B1: 3.13483  Sterimol/B2: 4.12553  Sterimol/B3: 5.31705
  Sterimol/B4: 6.76628  Sterimol/L: 21.2042 
 
 Surface and Volume Properties
  Accessible surface: 735.127  Positive charged surface: 533.901  Negative charged surface: 201.226  Volume: 399.875
  Hydrophobic surface: 628.572  Hydrophilic surface: 106.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Parent related molecule:


MMs01643699
ENAMINE-ZINC05866391