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CHEMBRIDGE-ZINC04981277

 MMsINC code: MMs00818582
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(C)c1cc(ccc1OC)CC(N1CCN(CC1)c1cc(ccc1C)C)C
InChI:   InChI=1/C23H32N2O2/c1-17-6-7-18(2)21(14-17)25-12-10-24(11-13-25)19(3)15-20-8-9-22(26-4)23(16-20)27-5/h6-9,14,16,19H,10-13,15H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.25075  SlogP: 4.07381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480546  Sterimol/B1: 2.16164  Sterimol/B2: 2.95111  Sterimol/B3: 5.0125
  Sterimol/B4: 7.21441  Sterimol/L: 20.0033 
 
 Surface and Volume Properties
  Accessible surface: 677.965  Positive charged surface: 515.589  Negative charged surface: 162.376  Volume: 393
  Hydrophobic surface: 633.18  Hydrophilic surface: 44.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00818583
CHEMBRIDGE-ZINC04981277