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OTAVA-ZINC06143361

 MMsINC code: MMs02605699
Type: Neutral
Formula: C27H33N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)Cc1c(nc2c(cc(cc2)CCCC)c1O)C
InChI:   InChI=1/C27H33N3O3/c1-3-4-5-20-6-8-24-22(14-20)27(31)23(19(2)28-24)17-30-12-10-29(11-13-30)16-21-7-9-25-26(15-21)33-18-32-25/h6-9,14-15H,3-5,10-13,16-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.579 g/mol  logS: -5.58562  SlogP: 5.17069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617591  Sterimol/B1: 2.38217  Sterimol/B2: 3.04693  Sterimol/B3: 4.43099
  Sterimol/B4: 11.9923  Sterimol/L: 17.504 
 
 Surface and Volume Properties
  Accessible surface: 770.189  Positive charged surface: 562.883  Negative charged surface: 202.776  Volume: 447.125
  Hydrophobic surface: 638.319  Hydrophilic surface: 131.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02605700
OTAVA-ZINC06143361