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CHEMBRIDGE-ZINC02499130

 MMsINC code: MMs00711848
Type: Tautomer
Formula: C20H26N2
SMILES:   N1(CCN(CC1)C(CCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C20H26N2/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.71737  SlogP: 3.82987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631279  Sterimol/B1: 2.13321  Sterimol/B2: 2.39103  Sterimol/B3: 4.42902
  Sterimol/B4: 8.0095  Sterimol/L: 17.2809 
 
 Surface and Volume Properties
  Accessible surface: 573.844  Positive charged surface: 377.212  Negative charged surface: 196.633  Volume: 321.625
  Hydrophobic surface: 543.557  Hydrophilic surface: 30.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00711847
CHEMBRIDGE-ZINC02499130