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CHEMBRIDGE-ZINC01231790

 MMsINC code: MMs00692547
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(CC(O)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H28N2O2/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)15-18(27)16-28-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,18,23,27H,5,8-9,12-13,15-16H2,1H3/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.44551  SlogP: 4.44449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249454  Sterimol/B1: 3.28279  Sterimol/B2: 3.59617  Sterimol/B3: 3.94188
  Sterimol/B4: 6.40981  Sterimol/L: 21.3881 
 
 Surface and Volume Properties
  Accessible surface: 670.883  Positive charged surface: 453.077  Negative charged surface: 211.898  Volume: 382.875
  Hydrophobic surface: 621.944  Hydrophilic surface: 48.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00692548
CHEMBRIDGE-ZINC01231790