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OTAVA-ZINC06143409

 MMsINC code: MMs02605760
Type: Ionized
Formula: C28H29FN3O+
SMILES:   Fc1cc2c(nc(C)c(CN3CC[NH+](CC3)C(c3ccccc3)c3ccccc3)c2O)cc1
InChI:   InChI=1/C28H28FN3O/c1-20-25(28(33)24-18-23(29)12-13-26(24)30-20)19-31-14-16-32(17-15-31)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27H,14-17,19H2,1H3,(H,30,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.558 g/mol  logS: -5.64943  SlogP: 4.23992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101245  Sterimol/B1: 2.37934  Sterimol/B2: 2.39776  Sterimol/B3: 5.86723
  Sterimol/B4: 9.42211  Sterimol/L: 18.9543 
 
 Surface and Volume Properties
  Accessible surface: 731.306  Positive charged surface: 458.547  Negative charged surface: 268.071  Volume: 445.5
  Hydrophobic surface: 668.314  Hydrophilic surface: 62.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02605759
OTAVA-ZINC06143409