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PUBCHEM-ZINC03696160

 MMsINC code: MMs03046197
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(CCN(C)C)c1cc2c(cc1OC)CCNC2c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H31N3O2/c1-24(2)12-13-27-21-15-19-17(14-20(21)26-5)10-11-23-22(19)16-6-8-18(9-7-16)25(3)4/h6-9,14-15,22-23H,10-13H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.00321  SlogP: 3.03217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157973  Sterimol/B1: 2.16286  Sterimol/B2: 3.46212  Sterimol/B3: 5.92789
  Sterimol/B4: 10.2921  Sterimol/L: 14.8514 
 
 Surface and Volume Properties
  Accessible surface: 683.76  Positive charged surface: 603.529  Negative charged surface: 80.2311  Volume: 385.5
  Hydrophobic surface: 648.874  Hydrophilic surface: 34.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03046198
PUBCHEM-ZINC03696160