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CHEMDIV-ZINC04669045

 MMsINC code: MMs00940731
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C23H25N3O/c1-15-8-7-12-19(16(15)2)26-23(27)18-14-22(21-11-5-6-13-24-21)25-20-10-4-3-9-17(18)20/h3-6,9-11,13-16,19H,7-8,12H2,1-2H3,(H,26,27)/t15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.41352  SlogP: 4.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706467  Sterimol/B1: 2.95775  Sterimol/B2: 5.16613  Sterimol/B3: 5.28864
  Sterimol/B4: 8.55887  Sterimol/L: 16.1474 
 
 Surface and Volume Properties
  Accessible surface: 643.564  Positive charged surface: 419.581  Negative charged surface: 218.034  Volume: 367.875
  Hydrophobic surface: 550.383  Hydrophilic surface: 93.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.