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OTAVA-ZINC01933169

 MMsINC code: MMs02569214
Type: Neutral
Formula: C27H32NO3+
SMILES:   [o+]1c2c(cccc2)c(N2CC3(CC(CC2C3)(C)C)C)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C27H32NO3/c1-26(2)14-19-15-27(3,16-26)17-28(19)21-13-24(31-22-9-7-6-8-20(21)22)18-10-11-23(29-4)25(12-18)30-5/h6-13,19H,14-17H2,1-5H3/q+1/t19-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.557 g/mol  logS: -7.94111  SlogP: 6.8031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133799  Sterimol/B1: 3.41417  Sterimol/B2: 4.2812  Sterimol/B3: 5.90973
  Sterimol/B4: 8.99714  Sterimol/L: 15.1554 
 
 Surface and Volume Properties
  Accessible surface: 681.054  Positive charged surface: 500.157  Negative charged surface: 174.526  Volume: 422.375
  Hydrophobic surface: 602.429  Hydrophilic surface: 78.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.