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CHEMBRIDGE-ZINC04809932

 MMsINC code: MMs00788500
Type: Neutral
Formula: C25H27NO2
SMILES:   O(C(CC)C(=O)NC(c1cc(ccc1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO2/c1-4-23(28-21-13-9-6-10-14-21)25(27)26-24(20-11-7-5-8-12-20)22-17-18(2)15-16-19(22)3/h5-17,23-24H,4H2,1-3H3,(H,26,27)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -6.62045  SlogP: 5.46214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167742  Sterimol/B1: 2.93592  Sterimol/B2: 4.8438  Sterimol/B3: 6.57359
  Sterimol/B4: 7.00762  Sterimol/L: 15.7226 
 
 Surface and Volume Properties
  Accessible surface: 655.094  Positive charged surface: 382.674  Negative charged surface: 272.42  Volume: 389
  Hydrophobic surface: 597.799  Hydrophilic surface: 57.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.