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CHEMBRIDGE-ZINC02886554

 MMsINC code: MMs00736027
Type: Neutral
Formula: C20H25NO
SMILES:   O(c1ccccc1CNC(C)c1ccccc1)C1CCCC1
InChI:   InChI=1/C20H25NO/c1-16(17-9-3-2-4-10-17)21-15-18-11-5-8-14-20(18)22-19-12-6-7-13-19/h2-5,8-11,14,16,19,21H,6-7,12-13,15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.22679  SlogP: 5.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151064  Sterimol/B1: 2.17984  Sterimol/B2: 3.66303  Sterimol/B3: 6.19076
  Sterimol/B4: 8.08807  Sterimol/L: 15.1038 
 
 Surface and Volume Properties
  Accessible surface: 577.987  Positive charged surface: 382.649  Negative charged surface: 195.338  Volume: 320
  Hydrophobic surface: 546.586  Hydrophilic surface: 31.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00736028
CHEMBRIDGE-ZINC02886554