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PUBCHEM-ZINC04746004

 MMsINC code: MMs03165382
Type: Neutral
Formula: C19H26N2
SMILES:   N1(CCN(CC1)C(CC)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H26N2/c1-3-16(2)21-13-11-20(12-14-21)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,3,11-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.431 g/mol  logS: -4.03713  SlogP: 4.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11605  Sterimol/B1: 3.59589  Sterimol/B2: 3.81261  Sterimol/B3: 3.88285
  Sterimol/B4: 5.88356  Sterimol/L: 15.2902 
 
 Surface and Volume Properties
  Accessible surface: 545.09  Positive charged surface: 378.454  Negative charged surface: 158.457  Volume: 309.125
  Hydrophobic surface: 497.39  Hydrophilic surface: 47.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03165383
PUBCHEM-ZINC04746004