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CHEMBRIDGE-ZINC04757756

 MMsINC code: MMs00785792
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1ccccc1C)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCCCC1
InChI:   InChI=1/C27H29N3O2/c1-20-10-6-7-13-24(20)29-27(32)23-19-22(14-15-25(23)30-16-8-3-9-17-30)28-26(31)18-21-11-4-2-5-12-21/h2,4-7,10-15,19H,3,8-9,16-18H2,1H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.22836  SlogP: 5.41879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630193  Sterimol/B1: 2.16782  Sterimol/B2: 2.77693  Sterimol/B3: 5.18266
  Sterimol/B4: 11.507  Sterimol/L: 19.4599 
 
 Surface and Volume Properties
  Accessible surface: 750.018  Positive charged surface: 495.877  Negative charged surface: 254.141  Volume: 431.25
  Hydrophobic surface: 689.099  Hydrophilic surface: 60.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.