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CHEMDIV-ZINC06943190

 MMsINC code: MMs01066915
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(NC1CCCc2c1cccc2)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H23N3O/c1-14-10-11-17(12-15(14)2)20-13-21(25-24-20)22(26)23-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,19H,5,7,9H2,1-2H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -6.13175  SlogP: 4.59641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040617  Sterimol/B1: 3.0377  Sterimol/B2: 4.21589  Sterimol/B3: 4.24467
  Sterimol/B4: 5.13016  Sterimol/L: 18.9231 
 
 Surface and Volume Properties
  Accessible surface: 629.669  Positive charged surface: 379.398  Negative charged surface: 250.271  Volume: 350.125
  Hydrophobic surface: 534.673  Hydrophilic surface: 94.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.