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CHEMBRIDGE-ZINC04785655

 MMsINC code: MMs00786747
Type: Ionized
Formula: C27H32NO+
SMILES:   OC1(Cc2ccccc2)C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO/c1-20-25(23-15-9-5-10-16-23)28(3)26(24-17-11-6-12-18-24)21(2)27(20,29)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/p+1/t20-,21+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.559 g/mol  logS: -5.58259  SlogP: 4.43427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236322  Sterimol/B1: 2.17817  Sterimol/B2: 6.2527  Sterimol/B3: 6.39881
  Sterimol/B4: 6.85689  Sterimol/L: 15.5342 
 
 Surface and Volume Properties
  Accessible surface: 648.215  Positive charged surface: 412.141  Negative charged surface: 236.075  Volume: 420.625
  Hydrophobic surface: 582.628  Hydrophilic surface: 65.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00786746
CHEMBRIDGE-ZINC04785655