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PUBCHEM-ZINC06026881

 MMsINC code: MMs03501793
Type: Neutral
Formula: C22H25N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C22H25N3/c1-2-17-10-11-21(24-16-17)22(25-14-12-23-13-15-25)20-9-5-7-18-6-3-4-8-19(18)20/h3-11,16,22-23H,2,12-15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -4.38836  SlogP: 3.88727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228684  Sterimol/B1: 3.8439  Sterimol/B2: 5.50027  Sterimol/B3: 6.72376
  Sterimol/B4: 6.80429  Sterimol/L: 13.9007 
 
 Surface and Volume Properties
  Accessible surface: 595.857  Positive charged surface: 419.117  Negative charged surface: 168.484  Volume: 347.375
  Hydrophobic surface: 538.167  Hydrophilic surface: 57.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03501794
PUBCHEM-ZINC06026881