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IBS-ZINC01822762

 MMsINC code: MMs01777381
Type: Neutral
Formula: C29H32NO2+
SMILES:   OC(C1C2CC[N+](C1)(CC2)CC(=O)c1ccc(cc1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H32NO2/c1-22-12-14-24(15-13-22)28(31)21-30-18-16-23(17-19-30)27(20-30)29(32,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,27,32H,16-21H2,1H3/q+1/t23-,27-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=508.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.58 g/mol  logS: -6.11836  SlogP: 5.28192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181706  Sterimol/B1: 4.12664  Sterimol/B2: 5.50851  Sterimol/B3: 5.54525
  Sterimol/B4: 6.44413  Sterimol/L: 17.4822 
 
 Surface and Volume Properties
  Accessible surface: 664.701  Positive charged surface: 432.353  Negative charged surface: 232.348  Volume: 422.5
  Hydrophobic surface: 613.482  Hydrophilic surface: 51.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.