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NCID-ZINC05389557

 MMsINC code: MMs02457954
Type: Neutral
Formula: C26H32N2O
SMILES:   O=C1CC(C(C)C(\C=C/c2ccc(N(C)C)cc2)=C1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H32N2O/c1-18-24(16-9-20-7-12-22(13-8-20)27(3)4)19(2)26(29)17-25(18)21-10-14-23(15-11-21)28(5)6/h7-16,18,25H,17H2,1-6H3/b16-9-/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -5.65497  SlogP: 5.541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177777  Sterimol/B1: 2.23589  Sterimol/B2: 3.47627  Sterimol/B3: 5.83774
  Sterimol/B4: 10.1696  Sterimol/L: 14.6843 
 
 Surface and Volume Properties
  Accessible surface: 649.361  Positive charged surface: 481.397  Negative charged surface: 167.965  Volume: 411.875
  Hydrophobic surface: 597.061  Hydrophilic surface: 52.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.