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IFLAB-ZINC04335384

 MMsINC code: MMs02042839
Type: Tautomer
Formula: C26H34N2
SMILES:   N(C)(C)c1ccc(cc1)CNCC12CC3(CC(C1)CC(C3)C2)c1ccccc1
InChI:   InChI=1/C26H34N2/c1-28(2)24-10-8-20(9-11-24)17-27-19-25-13-21-12-22(14-25)16-26(15-21,18-25)23-6-4-3-5-7-23/h3-11,21-22,27H,12-19H2,1-2H3/t21-,22+,25+,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.572 g/mol  logS: -6.27267  SlogP: 5.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615603  Sterimol/B1: 2.36868  Sterimol/B2: 4.33441  Sterimol/B3: 4.89312
  Sterimol/B4: 5.24789  Sterimol/L: 20.7004 
 
 Surface and Volume Properties
  Accessible surface: 675.797  Positive charged surface: 512.831  Negative charged surface: 162.965  Volume: 402.25
  Hydrophobic surface: 666.759  Hydrophilic surface: 9.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02042838
IFLAB-ZINC04335384