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PUBCHEM-ZINC04710768

 MMsINC code: MMs03161906
Type: Neutral
Formula: C23H25N3O
SMILES:   O(c1cc(ccc1)CN1CCN(CC1)Cc1cccnc1)c1ccccc1
InChI:   InChI=1/C23H25N3O/c1-2-8-22(9-3-1)27-23-10-4-6-20(16-23)18-25-12-14-26(15-13-25)19-21-7-5-11-24-17-21/h1-11,16-17H,12-15,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -3.59553  SlogP: 4.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796248  Sterimol/B1: 2.50511  Sterimol/B2: 4.17012  Sterimol/B3: 5.32088
  Sterimol/B4: 7.20631  Sterimol/L: 17.233 
 
 Surface and Volume Properties
  Accessible surface: 661.641  Positive charged surface: 466.447  Negative charged surface: 195.194  Volume: 369.75
  Hydrophobic surface: 631.896  Hydrophilic surface: 29.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03161907
PUBCHEM-ZINC04710768