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OTAVA-ZINC06143418

 MMsINC code: MMs02605777
Type: Neutral
Formula: C27H32N4O4
SMILES:   O1CCN(CC1)c1cc2c(nc(C)c(CN3CCN(CC3)Cc3cc4OCOc4cc3)c2O)cc1
InChI:   InChI=1/C27H32N4O4/c1-19-23(27(32)22-15-21(3-4-24(22)28-19)31-10-12-33-13-11-31)17-30-8-6-29(7-9-30)16-20-2-5-25-26(14-20)35-18-34-25/h2-5,14-15H,6-13,16-18H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.577 g/mol  logS: -3.78493  SlogP: 3.66472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655622  Sterimol/B1: 2.2374  Sterimol/B2: 3.34706  Sterimol/B3: 4.48063
  Sterimol/B4: 11.3599  Sterimol/L: 19.6568 
 
 Surface and Volume Properties
  Accessible surface: 764.099  Positive charged surface: 589.679  Negative charged surface: 169.609  Volume: 456.25
  Hydrophobic surface: 622.791  Hydrophilic surface: 141.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs02605778
OTAVA-ZINC06143418