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CHEMBRIDGE-ZINC04744479

 MMsINC code: MMs00782407
Type: Neutral
Formula: C20H33N3
SMILES:   N1(CCN(CC1)CC)C1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C20H33N3/c1-3-18-5-7-19(8-6-18)17-22-11-9-20(10-12-22)23-15-13-21(4-2)14-16-23/h5-8,20H,3-4,9-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -3.06968  SlogP: 3.11727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443731  Sterimol/B1: 2.99506  Sterimol/B2: 3.52603  Sterimol/B3: 3.86675
  Sterimol/B4: 5.96951  Sterimol/L: 20.6031 
 
 Surface and Volume Properties
  Accessible surface: 628.801  Positive charged surface: 504.328  Negative charged surface: 124.472  Volume: 348.75
  Hydrophobic surface: 572.702  Hydrophilic surface: 56.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00782408
CHEMBRIDGE-ZINC04744479