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CHEMDIV-ZINC04730160

 MMsINC code: MMs00945104
Type: Neutral
Formula: C25H26N2O
SMILES:   Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)CC)c1ccccc1C
InChI:   InChI=1/C25H26N2O/c1-3-18-12-14-19(15-13-18)22-16-23(21-10-6-7-11-24(21)28)27-25(26-22)20-9-5-4-8-17(20)2/h4-15,23,25,27-28H,3,16H2,1-2H3/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.0999  SlogP: 5.67649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103627  Sterimol/B1: 3.58966  Sterimol/B2: 4.44421  Sterimol/B3: 4.69672
  Sterimol/B4: 7.92032  Sterimol/L: 16.1733 
 
 Surface and Volume Properties
  Accessible surface: 649.096  Positive charged surface: 393.234  Negative charged surface: 255.862  Volume: 384.625
  Hydrophobic surface: 570.124  Hydrophilic surface: 78.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.