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OTAVA-ZINC06143361

 MMsINC code: MMs02605700
Type: Ionized
Formula: C27H34N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -5.56123  SlogP: 3.75359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659186  Sterimol/B1: 2.42026  Sterimol/B2: 3.82719  Sterimol/B3: 4.43942
  Sterimol/B4: 11.0586  Sterimol/L: 18.9377 
 
 Surface and Volume Properties
  Accessible surface: 783.542  Positive charged surface: 582.714  Negative charged surface: 195.638  Volume: 456.75
  Hydrophobic surface: 636.263  Hydrophilic surface: 147.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02605699
OTAVA-ZINC06143361