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CHEMBLOCK-ZINC01055920

 MMsINC code: MMs00511227
Type: Neutral
Formula: C27H33N3O
SMILES:   Oc1cc(N(CC)CC)ccc1C1N(CCN1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H33N3O/c1-3-28(4-2)24-15-16-25(26(31)19-24)27-29(20-22-11-7-5-8-12-22)17-18-30(27)21-23-13-9-6-10-14-23/h5-16,19,27,31H,3-4,17-18,20-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -4.93947  SlogP: 5.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148427  Sterimol/B1: 2.5307  Sterimol/B2: 3.15963  Sterimol/B3: 6.05339
  Sterimol/B4: 12.9886  Sterimol/L: 16.5703 
 
 Surface and Volume Properties
  Accessible surface: 723.134  Positive charged surface: 489.237  Negative charged surface: 233.897  Volume: 440
  Hydrophobic surface: 614.205  Hydrophilic surface: 108.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.