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CHEMDIV-ZINC04894217

 MMsINC code: MMs00961810
Type: Neutral
Formula: C25H30N2O2
SMILES:   O=C1N(CCc2ccccc2)C(c2c1cccc2)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H30N2O2/c1-17-9-8-14-22(18(17)2)26-24(28)23-20-12-6-7-13-21(20)25(29)27(23)16-15-19-10-4-3-5-11-19/h3-7,10-13,17-18,22-23H,8-9,14-16H2,1-2H3,(H,26,28)/t17-,18+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.73749  SlogP: 4.46257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803201  Sterimol/B1: 2.62016  Sterimol/B2: 3.23286  Sterimol/B3: 4.80459
  Sterimol/B4: 11.291  Sterimol/L: 16.3502 
 
 Surface and Volume Properties
  Accessible surface: 686.83  Positive charged surface: 429.205  Negative charged surface: 257.624  Volume: 404.125
  Hydrophobic surface: 593.289  Hydrophilic surface: 93.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.