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OTAVA-ZINC05237252

 MMsINC code: MMs02590755
Type: Neutral
Formula: C26H30NO3+
SMILES:   [o+]1c2c(cc(O)cc2)c(N2CC3(CC(CC2C3)(C)C)C)cc1-c1ccc(OC)cc1
InChI:   InChI=1/C26H29NO3/c1-25(2)13-18-14-26(3,15-25)16-27(18)22-12-24(17-5-8-20(29-4)9-6-17)30-23-10-7-19(28)11-21(22)23/h5-12,18H,13-16H2,1-4H3/p+1/t18-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -7.52878  SlogP: 6.5001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151493  Sterimol/B1: 2.32238  Sterimol/B2: 3.11629  Sterimol/B3: 7.15862
  Sterimol/B4: 9.88834  Sterimol/L: 15.3462 
 
 Surface and Volume Properties
  Accessible surface: 657.638  Positive charged surface: 454.059  Negative charged surface: 196.248  Volume: 404.75
  Hydrophobic surface: 533.165  Hydrophilic surface: 124.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.