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CHEMDIV-ZINC04909691

 MMsINC code: MMs00964070
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N(Cc1ccccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H25N3O2/c1-29(17-18-10-4-3-5-11-18)27(32)24-20-13-6-7-14-21(20)26(31)30(2)25(24)22-16-28-23-15-9-8-12-19(22)23/h3-16,24-25,28H,17H2,1-2H3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.37573  SlogP: 5.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254275  Sterimol/B1: 1.99353  Sterimol/B2: 5.10591  Sterimol/B3: 7.49266
  Sterimol/B4: 8.59733  Sterimol/L: 15.6282 
 
 Surface and Volume Properties
  Accessible surface: 671.354  Positive charged surface: 409.933  Negative charged surface: 257.101  Volume: 416.875
  Hydrophobic surface: 590.062  Hydrophilic surface: 81.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.