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PUBCHEM-ZINC02032842

 MMsINC code: MMs02859606
Type: Neutral
Formula: C19H28N2
SMILES:   n1(c2c(CCCC2(CCN(C)C)C)c2c1cccc2)CC
InChI:   InChI=1/C19H28N2/c1-5-21-17-11-7-6-9-15(17)16-10-8-12-19(2,18(16)21)13-14-20(3)4/h6-7,9,11H,5,8,10,12-14H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -3.1608  SlogP: 4.47327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936618  Sterimol/B1: 2.27043  Sterimol/B2: 2.57561  Sterimol/B3: 4.31748
  Sterimol/B4: 8.44097  Sterimol/L: 15.2149 
 
 Surface and Volume Properties
  Accessible surface: 525.619  Positive charged surface: 396.309  Negative charged surface: 124.163  Volume: 315.375
  Hydrophobic surface: 487.596  Hydrophilic surface: 38.023
 
 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


MMs02859607
PUBCHEM-ZINC02032842