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PUBCHEM-ZINC06273992

 MMsINC code: MMs03652695
Type: Neutral
Formula: C27H32N2O
SMILES:   O=C(Nc1ccc(cc1C)CCCC)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H32N2O/c1-3-4-11-22-16-17-26(21(2)20-22)29-27(30)28-19-18-25(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-17,20,25H,3-4,11,18-19H2,1-2H3,(H2,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -7.28184  SlogP: 6.68129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578734  Sterimol/B1: 2.44378  Sterimol/B2: 5.27418  Sterimol/B3: 6.30589
  Sterimol/B4: 6.69743  Sterimol/L: 22.2208 
 
 Surface and Volume Properties
  Accessible surface: 762.398  Positive charged surface: 498.67  Negative charged surface: 263.729  Volume: 427.625
  Hydrophobic surface: 682.588  Hydrophilic surface: 79.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.