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COMGENEX-ZINC04425430

 MMsINC code: MMs01139299
Type: Neutral
Formula: C27H33N3O2
SMILES:   O(C)c1cc(ccc1)Cn1cccc1CN(C(=O)Nc1cc(ccc1)C)C1CCCCC1
InChI:   InChI=1/C27H33N3O2/c1-21-9-6-11-23(17-21)28-27(31)30(24-12-4-3-5-13-24)20-25-14-8-16-29(25)19-22-10-7-15-26(18-22)32-2/h6-11,14-18,24H,3-5,12-13,19-20H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.34359  SlogP: 6.75302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138468  Sterimol/B1: 2.58801  Sterimol/B2: 4.89795  Sterimol/B3: 4.94855
  Sterimol/B4: 9.99223  Sterimol/L: 17.9455 
 
 Surface and Volume Properties
  Accessible surface: 722.172  Positive charged surface: 482.964  Negative charged surface: 239.209  Volume: 446.125
  Hydrophobic surface: 672.821  Hydrophilic surface: 49.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.