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CHEMBRIDGE-ZINC02893733

 MMsINC code: MMs00737197
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CCCC)c1ccc(cc1)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H28N2O/c1-2-3-17-24-21-11-9-19(10-12-21)18-22-13-15-23(16-14-22)20-7-5-4-6-8-20/h4-12H,2-3,13-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.2215  SlogP: 4.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429889  Sterimol/B1: 3.57133  Sterimol/B2: 3.62591  Sterimol/B3: 3.77829
  Sterimol/B4: 6.98387  Sterimol/L: 19.7645 
 
 Surface and Volume Properties
  Accessible surface: 648.275  Positive charged surface: 462.07  Negative charged surface: 186.205  Volume: 349.75
  Hydrophobic surface: 598.667  Hydrophilic surface: 49.608
 
 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


MMs00737198
CHEMBRIDGE-ZINC02893733