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OTAVA-ZINC05549030

 MMsINC code: MMs02599734
Type: Neutral
Formula: C25H28NO+
SMILES:   [o+]1c2c(cccc2)c(N2CC3(CC(CC2C3)(C)C)C)cc1-c1ccccc1
InChI:   InChI=1/C25H28NO/c1-24(2)14-19-15-25(3,16-24)17-26(19)21-13-23(18-9-5-4-6-10-18)27-22-12-8-7-11-20(21)22/h4-13,19H,14-17H2,1-3H3/q+1/t19-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.505 g/mol  logS: -7.84035  SlogP: 6.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200207  Sterimol/B1: 3.40774  Sterimol/B2: 4.2236  Sterimol/B3: 6.0404
  Sterimol/B4: 8.64844  Sterimol/L: 14.3901 
 
 Surface and Volume Properties
  Accessible surface: 597.254  Positive charged surface: 383.142  Negative charged surface: 206.949  Volume: 372.625
  Hydrophobic surface: 536.504  Hydrophilic surface: 60.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.