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NCID-ZINC05046306

 MMsINC code: MMs02431757
Type: Ionized
Formula: C34H38NO2+
SMILES:   OC(CC1[NH+](C)C(CCC1)CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccc
cc1
InChI:   InChI=1/C34H37NO2/c1-35-31(25-33(36,27-15-6-2-7-16-27)28-17-8-3-9-18-28)23-14-24-32(35)26-34(37,29-19-10-4-11-20-29)30-21-12-5-13-22-30/h2-13,15-22,31-32,36-37H,14,23-26H2,1H3/p+1/t31-,32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.683 g/mol  logS: -7.28825  SlogP: 5.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824999  Sterimol/B1: 3.0793  Sterimol/B2: 3.91399  Sterimol/B3: 4.656
  Sterimol/B4: 8.3444  Sterimol/L: 19.675 
 
 Surface and Volume Properties
  Accessible surface: 815.641  Positive charged surface: 526.521  Negative charged surface: 289.119  Volume: 525.75
  Hydrophobic surface: 745.352  Hydrophilic surface: 70.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02431756
NCID-ZINC05046306