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PUBCHEM-ZINC06088067

 MMsINC code: MMs03534011
Type: Neutral
Formula: C22H25N3
SMILES:   [nH]1ncc(CN2CCC(CC2)Cc2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C22H25N3/c1-3-7-18(8-4-1)15-19-11-13-25(14-12-19)17-21-16-23-24-22(21)20-9-5-2-6-10-20/h1-10,16,19H,11-15,17H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -4.85908  SlogP: 4.79777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15314  Sterimol/B1: 3.71313  Sterimol/B2: 4.94611  Sterimol/B3: 5.13307
  Sterimol/B4: 5.70032  Sterimol/L: 15.4938 
 
 Surface and Volume Properties
  Accessible surface: 605.095  Positive charged surface: 408.272  Negative charged surface: 196.823  Volume: 350.625
  Hydrophobic surface: 538.793  Hydrophilic surface: 66.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs03534012
PUBCHEM-ZINC06088067