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COMGENEX-ZINC06696804

 MMsINC code: MMs01188681
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O/c1-17(2)25(22(26)20-11-9-18(3)10-12-20)16-21-23-13-14-24(21)15-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=149.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.41921  SlogP: 4.82342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229405  Sterimol/B1: 3.18492  Sterimol/B2: 4.47173  Sterimol/B3: 5.38276
  Sterimol/B4: 8.92974  Sterimol/L: 13.6342 
 
 Surface and Volume Properties
  Accessible surface: 612.614  Positive charged surface: 379.439  Negative charged surface: 233.175  Volume: 357.75
  Hydrophobic surface: 522.45  Hydrophilic surface: 90.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.