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CHEMBRIDGE-ZINC04980698

 MMsINC code: MMs00818061
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H28N2O/c1-4-24-20-9-7-19(8-10-20)16-22-11-13-23(14-12-22)21-15-17(2)5-6-18(21)3/h5-10,15H,4,11-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.1389  SlogP: 4.29074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103073  Sterimol/B1: 3.42395  Sterimol/B2: 3.63829  Sterimol/B3: 5.25214
  Sterimol/B4: 6.60701  Sterimol/L: 18.1193 
 
 Surface and Volume Properties
  Accessible surface: 636.233  Positive charged surface: 457.235  Negative charged surface: 178.999  Volume: 349.375
  Hydrophobic surface: 589.502  Hydrophilic surface: 46.731
 
 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


MMs00818062
CHEMBRIDGE-ZINC04980698