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PUBCHEM-ZINC05973464

 MMsINC code: MMs03469035
Type: Ionized
Formula: C27H34NO+
SMILES:   OC(C[NH+](Cc1ccccc1)CCCC)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C27H33NO/c1-2-3-17-28(19-21-11-5-4-6-12-21)20-27(29)26-18-22-13-7-8-14-23(22)24-15-9-10-16-25(24)26/h4-6,9-12,15-16,18,27,29H,2-3,7-8,13-14,17,19-20H2,1H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.575 g/mol  logS: -7.59562  SlogP: 4.99904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463408  Sterimol/B1: 2.36018  Sterimol/B2: 2.84666  Sterimol/B3: 4.20906
  Sterimol/B4: 9.75671  Sterimol/L: 17.906 
 
 Surface and Volume Properties
  Accessible surface: 717.898  Positive charged surface: 490.717  Negative charged surface: 215.806  Volume: 427.25
  Hydrophobic surface: 654.051  Hydrophilic surface: 63.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03469034
PUBCHEM-ZINC05973464