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PUBCHEM-ZINC02111880

 MMsINC code: MMs02873192
Type: Neutral
Formula: C26H32N2
SMILES:   n1(c2c(CCN3CC(CCC23C)CCC)c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C26H32N2/c1-3-9-20-14-16-26(2)25-23(15-17-27(26)18-20)22-12-7-8-13-24(22)28(25)19-21-10-5-4-6-11-21/h4-8,10-13,20H,3,9,14-19H2,1-2H3/t20-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.556 g/mol  logS: -5.8585  SlogP: 6.55087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237444  Sterimol/B1: 2.29558  Sterimol/B2: 5.13618  Sterimol/B3: 6.76828
  Sterimol/B4: 7.39324  Sterimol/L: 14.2046 
 
 Surface and Volume Properties
  Accessible surface: 618.681  Positive charged surface: 423.407  Negative charged surface: 189.579  Volume: 396.125
  Hydrophobic surface: 578.24  Hydrophilic surface: 40.441
 
 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: 0
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Ions/Tautomers related molecules


MMs02873193
PUBCHEM-ZINC02111880