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CHEMBRIDGE-ZINC00645799

 MMsINC code: MMs00637763
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27N3O2/c30-25(22-12-6-2-7-13-22)27-24(20-21-10-4-1-5-11-21)26(31)29-18-16-28(17-19-29)23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.29755  SlogP: 3.37647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103031  Sterimol/B1: 2.54689  Sterimol/B2: 3.79121  Sterimol/B3: 5.04868
  Sterimol/B4: 9.35352  Sterimol/L: 18.2831 
 
 Surface and Volume Properties
  Accessible surface: 693.573  Positive charged surface: 426.236  Negative charged surface: 267.337  Volume: 414.25
  Hydrophobic surface: 634.257  Hydrophilic surface: 59.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.