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COMGENEX-ZINC04608319

 MMsINC code: MMs01152182
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(Nc1cc(ccc1)CC)N(Cc1n(ccc1)Cc1cc(ccc1)C)CCCCC
InChI:   InChI=1/C27H35N3O/c1-4-6-7-16-30(27(31)28-25-14-9-12-23(5-2)19-25)21-26-15-10-17-29(26)20-24-13-8-11-22(3)18-24/h8-15,17-19H,4-7,16,20-21H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -6.37063  SlogP: 7.16429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206338  Sterimol/B1: 2.53239  Sterimol/B2: 3.82358  Sterimol/B3: 6.46037
  Sterimol/B4: 11.7514  Sterimol/L: 17.8498 
 
 Surface and Volume Properties
  Accessible surface: 796.499  Positive charged surface: 522.872  Negative charged surface: 273.627  Volume: 451.125
  Hydrophobic surface: 704.75  Hydrophilic surface: 91.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.