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PUBCHEM-ZINC05688835

 MMsINC code: MMs03349238
Type: Neutral
Formula: C21H27N
SMILES:   N(CCCC1C=CC2=C(CCC=C2)Cc2c1cccc2)(C)C
InChI:   InChI=1/C21H27N/c1-22(2)15-7-11-18-14-13-17-8-3-4-9-19(17)16-20-10-5-6-12-21(18)20/h3,5-6,8,10,12-14,18H,4,7,9,11,15-16H2,1-2H3/b14-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.48289  SlogP: 4.87087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123843  Sterimol/B1: 2.76358  Sterimol/B2: 3.13258  Sterimol/B3: 5.11162
  Sterimol/B4: 7.99207  Sterimol/L: 15.2466 
 
 Surface and Volume Properties
  Accessible surface: 572.095  Positive charged surface: 434.454  Negative charged surface: 133.818  Volume: 329.625
  Hydrophobic surface: 546.066  Hydrophilic surface: 26.029
 
 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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Ions/Tautomers related molecules


MMs03349239
PUBCHEM-ZINC05688835