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PUBCHEM-ZINC02011272

 MMsINC code: MMs02849370
Type: Neutral
Formula: C22H30N2
SMILES:   N(CCN1Cc2c(CCc3c(C1)cccc3)cccc2)(CC)CC
InChI:   InChI=1/C22H30N2/c1-3-23(4-2)15-16-24-17-21-11-7-5-9-19(21)13-14-20-10-6-8-12-22(20)18-24/h5-12H,3-4,13-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.42234  SlogP: 4.66194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116285  Sterimol/B1: 2.29247  Sterimol/B2: 5.37701  Sterimol/B3: 5.39321
  Sterimol/B4: 6.81108  Sterimol/L: 14.729 
 
 Surface and Volume Properties
  Accessible surface: 579.226  Positive charged surface: 395.473  Negative charged surface: 183.753  Volume: 351.25
  Hydrophobic surface: 521.621  Hydrophilic surface: 57.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02849371
PUBCHEM-ZINC02011272