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PUBCHEM-ZINC03697703

 MMsINC code: MMs03047227
Type: Neutral
Formula: C34H33N3O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)CC(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C34H33N3O/c1-4-12-26(13-5-1)25-38-30-21-19-29(20-22-30)37-34-31(18-10-11-23-35-34)33(36-37)24-32(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-9,12-17,19-22,32,35H,10-11,18,23-25H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.658 g/mol  logS: -7.71198  SlogP: 7.84044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551739  Sterimol/B1: 3.71591  Sterimol/B2: 4.85978  Sterimol/B3: 4.87728
  Sterimol/B4: 8.59677  Sterimol/L: 23.4003 
 
 Surface and Volume Properties
  Accessible surface: 858.813  Positive charged surface: 529.959  Negative charged surface: 328.854  Volume: 510.375
  Hydrophobic surface: 824.184  Hydrophilic surface: 34.629
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.