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CHEMBRIDGE-ZINC03864508

 MMsINC code: MMs00755029
Type: Ionized
Formula: C25H39N2O2+
SMILES:   O(CCC12CC3CC(C1)CC(C2)C3)CC(O)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H38N2O2/c28-24(18-26-7-9-27(10-8-26)23-4-2-1-3-5-23)19-29-11-6-25-15-20-12-21(16-25)14-22(13-20)17-25/h1-5,20-22,24,28H,6-19H2/p+1/t20-,21+,22-,24-,25+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.599 g/mol  logS: -6.13457  SlogP: 2.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305811  Sterimol/B1: 3.61044  Sterimol/B2: 3.72932  Sterimol/B3: 4.09952
  Sterimol/B4: 4.3235  Sterimol/L: 23.2905 
 
 Surface and Volume Properties
  Accessible surface: 725.125  Positive charged surface: 590.118  Negative charged surface: 135.007  Volume: 425
  Hydrophobic surface: 663.922  Hydrophilic surface: 61.203
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00755028
CHEMBRIDGE-ZINC03864508