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PUBCHEM-ZINC06257982

 MMsINC code: MMs03643660
Type: Neutral
Formula: C22H23N3O
SMILES:   O(c1cc(ccc1)C(N1CCNCC1)c1cccnc1)c1ccccc1
InChI:   InChI=1/C22H23N3O/c1-2-8-20(9-3-1)26-21-10-4-6-18(16-21)22(19-7-5-11-24-17-19)25-14-12-23-13-15-25/h1-11,16-17,22-23H,12-15H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -3.46458  SlogP: 3.964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10717  Sterimol/B1: 3.36006  Sterimol/B2: 4.79096  Sterimol/B3: 5.54016
  Sterimol/B4: 6.20391  Sterimol/L: 16.2165 
 
 Surface and Volume Properties
  Accessible surface: 616.886  Positive charged surface: 434.318  Negative charged surface: 182.568  Volume: 351.125
  Hydrophobic surface: 568.364  Hydrophilic surface: 48.522
 
 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


MMs03643661
PUBCHEM-ZINC06257982