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PUBCHEM-ZINC02023599

 MMsINC code: MMs02857348
Type: Neutral
Formula: C22H32N2
SMILES:   N(CCNCC(C\C=C\C)c1c2c(ccc1)cccc2)(CC)CC
InChI:   InChI=1/C22H32N2/c1-4-7-11-20(18-23-16-17-24(5-2)6-3)22-15-10-13-19-12-8-9-14-21(19)22/h4,7-10,12-15,20,23H,5-6,11,16-18H2,1-3H3/b7-4+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.512 g/mol  logS: -4.82705  SlogP: 4.821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991856  Sterimol/B1: 4.21721  Sterimol/B2: 4.8733  Sterimol/B3: 5.6159
  Sterimol/B4: 6.44517  Sterimol/L: 16.5434 
 
 Surface and Volume Properties
  Accessible surface: 668.586  Positive charged surface: 464.548  Negative charged surface: 197.63  Volume: 370.625
  Hydrophobic surface: 589.815  Hydrophilic surface: 78.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02857349
PUBCHEM-ZINC02023599