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PUBCHEM-ZINC05457009

 MMsINC code: MMs03275120
Type: Neutral
Formula: C20H27N
SMILES:   N1(Cc2ccccc2)C(CC=CC1CC(C)=C)CC(C)=C
InChI:   InChI=1/C20H27N/c1-16(2)13-19-11-8-12-20(14-17(3)4)21(19)15-18-9-6-5-7-10-18/h5-11,19-20H,1,3,12-15H2,2,4H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.443 g/mol  logS: -3.83691  SlogP: 5.3845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29407  Sterimol/B1: 2.00452  Sterimol/B2: 5.45032  Sterimol/B3: 5.93712
  Sterimol/B4: 6.41775  Sterimol/L: 12.4899 
 
 Surface and Volume Properties
  Accessible surface: 533.122  Positive charged surface: 342.254  Negative charged surface: 190.868  Volume: 318.375
  Hydrophobic surface: 453.989  Hydrophilic surface: 79.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs03275121
PUBCHEM-ZINC05457009