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CHEMBRIDGE-ZINC00278358

 MMsINC code: MMs00600394
Type: Neutral
Formula: C17H21NO
SMILES:   O(C)c1ccc(cc1)CN(Cc1ccccc1)CC
InChI:   InChI=1/C17H21NO/c1-3-18(13-15-7-5-4-6-8-15)14-16-9-11-17(19-2)12-10-16/h4-12H,3,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.40182  SlogP: 4.2501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141351  Sterimol/B1: 2.11443  Sterimol/B2: 2.29533  Sterimol/B3: 5.59031
  Sterimol/B4: 7.984  Sterimol/L: 15.0665 
 
 Surface and Volume Properties
  Accessible surface: 519.375  Positive charged surface: 354.547  Negative charged surface: 164.828  Volume: 277.25
  Hydrophobic surface: 478.038  Hydrophilic surface: 41.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00600395
CHEMBRIDGE-ZINC00278358