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NCID-ZINC04523065

 MMsINC code: MMs02389554
Type: Neutral
Formula: C29H38N2O4
SMILES:   OCCN(CCO)c1cc(C)c(cc1)C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1
InChI:   InChI=1/C29H38N2O4/c1-22-20-25(30(12-16-32)13-17-33)8-10-27(22)29(24-6-4-3-5-7-24)28-11-9-26(21-23(28)2)31(14-18-34)15-19-35/h3-11,20-21,29,32-35H,12-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.633 g/mol  logS: -5.13622  SlogP: 3.06564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182875  Sterimol/B1: 2.23434  Sterimol/B2: 6.59886  Sterimol/B3: 7.78314
  Sterimol/B4: 7.96223  Sterimol/L: 18.2968 
 
 Surface and Volume Properties
  Accessible surface: 804.415  Positive charged surface: 597.328  Negative charged surface: 207.086  Volume: 488.125
  Hydrophobic surface: 602.482  Hydrophilic surface: 201.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.