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CHEMBRIDGE-ZINC04022917

 MMsINC code: MMs00759836
Type: Tautomer
Formula: C28H34N2
SMILES:   N(Cc1ccccc1)(CCc1ccccc1)C1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C28H34N2/c1-4-10-25(11-5-1)16-20-29-21-18-28(19-22-29)30(24-27-14-8-3-9-15-27)23-17-26-12-6-2-7-13-26/h1-15,28H,16-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.594 g/mol  logS: -5.36534  SlogP: 5.70474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825025  Sterimol/B1: 3.42964  Sterimol/B2: 5.10455  Sterimol/B3: 5.81404
  Sterimol/B4: 6.7574  Sterimol/L: 19.7477 
 
 Surface and Volume Properties
  Accessible surface: 718.689  Positive charged surface: 461.711  Negative charged surface: 256.977  Volume: 434.75
  Hydrophobic surface: 706.537  Hydrophilic surface: 12.152
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00759835
CHEMBRIDGE-ZINC04022917