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PUBCHEM-ZINC02032841

 MMsINC code: MMs02859604
Type: Neutral
Formula: C20H30N2
SMILES:   n1(c2c(CCCC2(CCN(C)C)CC)c2c1cccc2)CC
InChI:   InChI=1/C20H30N2/c1-5-20(14-15-21(3)4)13-9-11-17-16-10-7-8-12-18(16)22(6-2)19(17)20/h7-8,10,12H,5-6,9,11,13-15H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.67602  SlogP: 4.86337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463397  Sterimol/B1: 2.5465  Sterimol/B2: 3.69069  Sterimol/B3: 6.18183
  Sterimol/B4: 7.6889  Sterimol/L: 12.3388 
 
 Surface and Volume Properties
  Accessible surface: 542.36  Positive charged surface: 405.173  Negative charged surface: 132.172  Volume: 331.25
  Hydrophobic surface: 498.523  Hydrophilic surface: 43.837
 
 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


MMs02859605
PUBCHEM-ZINC02032841