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CHEMBRIDGE-ZINC04898345

 MMsINC code: MMs00809564
Type: Ionized
Formula: C25H28NO+
SMILES:   OC1(C(C)C([NH2+]C(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c1-18-23(20-12-6-3-7-13-20)26-24(21-14-8-4-9-15-21)19(2)25(18,27)22-16-10-5-11-17-22/h3-19,23-24,26-27H,1-2H3/p+1/t18-,19+,23-,24+,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.505 g/mol  logS: -5.39017  SlogP: 4.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179768  Sterimol/B1: 2.0659  Sterimol/B2: 5.1505  Sterimol/B3: 6.02216
  Sterimol/B4: 7.5726  Sterimol/L: 14.5968 
 
 Surface and Volume Properties
  Accessible surface: 630.302  Positive charged surface: 375.398  Negative charged surface: 254.904  Volume: 388.375
  Hydrophobic surface: 566.717  Hydrophilic surface: 63.585
 
 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:


MMs00809563
CHEMBRIDGE-ZINC04898345