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PEAKDALE-ZINC04261661

 MMsINC code: MMs02616061
Type: Neutral
Formula: C21H33N3O
SMILES:   O=C(NCc1ccccc1)C1CCN(CC1)C1CCN(CC1)CCC
InChI:   InChI=1/C21H33N3O/c1-2-12-23-13-10-20(11-14-23)24-15-8-19(9-16-24)21(25)22-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.515 g/mol  logS: -2.71701  SlogP: 3.1556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569716  Sterimol/B1: 2.87682  Sterimol/B2: 2.89776  Sterimol/B3: 4.79734
  Sterimol/B4: 7.04335  Sterimol/L: 19.7208 
 
 Surface and Volume Properties
  Accessible surface: 665.601  Positive charged surface: 504.588  Negative charged surface: 161.012  Volume: 367.5
  Hydrophobic surface: 596.683  Hydrophilic surface: 68.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02616062
PEAKDALE-ZINC04261661