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COMGENEX-ZINC04513844

 MMsINC code: MMs01143924
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1N(c2ccccc2CC)C(=Nc2c1cccc2)C(N(C(=O)CCCCC)CCC)C
InChI:   InChI=1/C27H35N3O2/c1-5-8-9-18-25(31)29(19-6-2)20(4)26-28-23-16-12-11-15-22(23)27(32)30(26)24-17-13-10-14-21(24)7-3/h10-17,20H,5-9,18-19H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -7.26257  SlogP: 6.14677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183453  Sterimol/B1: 3.66379  Sterimol/B2: 4.79575  Sterimol/B3: 6.2603
  Sterimol/B4: 8.29201  Sterimol/L: 17.9748 
 
 Surface and Volume Properties
  Accessible surface: 694.465  Positive charged surface: 461.604  Negative charged surface: 232.862  Volume: 453.75
  Hydrophobic surface: 588.567  Hydrophilic surface: 105.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.