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COMGENEX-ZINC04370249

 MMsINC code: MMs01132990
Type: Neutral
Formula: C24H34N2O
SMILES:   O=C(N(C(C)c1ccccc1)Cc1ccc(N(C)C)cc1)CCCCCC
InChI:   InChI=1/C24H34N2O/c1-5-6-7-11-14-24(27)26(20(2)22-12-9-8-10-13-22)19-21-15-17-23(18-16-21)25(3)4/h8-10,12-13,15-18,20H,5-7,11,14,19H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.549 g/mol  logS: -5.71755  SlogP: 6.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167903  Sterimol/B1: 3.20333  Sterimol/B2: 5.10254  Sterimol/B3: 5.5886
  Sterimol/B4: 8.44249  Sterimol/L: 18.0254 
 
 Surface and Volume Properties
  Accessible surface: 677.87  Positive charged surface: 513.381  Negative charged surface: 164.488  Volume: 401.75
  Hydrophobic surface: 606.126  Hydrophilic surface: 71.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.