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CHEMDIV-ZINC04910215

 MMsINC code: MMs00964236
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCCCCC1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C25H29N3O/c1-2-18-11-7-9-15-22(18)27-24-17-21(20-14-8-10-16-23(20)28-24)25(29)26-19-12-5-3-4-6-13-19/h7-11,14-17,19H,2-6,12-13H2,1H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.71318  SlogP: 5.99337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378372  Sterimol/B1: 2.39632  Sterimol/B2: 3.44538  Sterimol/B3: 3.77564
  Sterimol/B4: 11.2796  Sterimol/L: 18.602 
 
 Surface and Volume Properties
  Accessible surface: 687.079  Positive charged surface: 444.001  Negative charged surface: 237.508  Volume: 398.625
  Hydrophobic surface: 618.652  Hydrophilic surface: 68.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.