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ENAMINE-ZINC03205714

 MMsINC code: MMs01305867
Type: Neutral
Formula: C26H30N2O2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c29-25(20-27-16-18-28(19-17-27)24-14-8-3-9-15-24)21-30-26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25-26,29H,16-21H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -4.83492  SlogP: 4.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582587  Sterimol/B1: 2.37968  Sterimol/B2: 3.82287  Sterimol/B3: 4.52844
  Sterimol/B4: 9.14734  Sterimol/L: 19.7014 
 
 Surface and Volume Properties
  Accessible surface: 737.692  Positive charged surface: 477.006  Negative charged surface: 260.686  Volume: 419.375
  Hydrophobic surface: 689.449  Hydrophilic surface: 48.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01305868
ENAMINE-ZINC03205714