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COMGENEX-ZINC06683435

 MMsINC code: MMs01181603
Type: Tautomer
Formula: C22H32N2O3
SMILES:   O1CCN(CC1)CCN(CC1CCC=CC1)C(=O)C(OC)c1ccccc1
InChI:   InChI=1/C22H32N2O3/c1-26-21(20-10-6-3-7-11-20)22(25)24(18-19-8-4-2-5-9-19)13-12-23-14-16-27-17-15-23/h2-4,6-7,10-11,19,21H,5,8-9,12-18H2,1H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -2.76708  SlogP: 2.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170342  Sterimol/B1: 2.31221  Sterimol/B2: 2.48766  Sterimol/B3: 6.22722
  Sterimol/B4: 9.30307  Sterimol/L: 14.4987 
 
 Surface and Volume Properties
  Accessible surface: 633.966  Positive charged surface: 480.474  Negative charged surface: 153.492  Volume: 384.25
  Hydrophobic surface: 566.333  Hydrophilic surface: 67.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01181602
COMGENEX-ZINC06683435