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CHEMBRIDGE-ZINC04554501

 MMsINC code: MMs00771556
Type: Neutral
Formula: C23H28N2O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N2CCCCC2)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C23H28N2O3/c26-21(24-11-5-2-6-12-24)18(13-15-7-3-1-4-8-15)25-22(27)19-16-9-10-17(14-16)20(19)23(25)28/h1,3-4,7-8,16-20H,2,5-6,9-14H2/t16-,17+,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.35233  SlogP: 2.64127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125452  Sterimol/B1: 2.41562  Sterimol/B2: 3.70782  Sterimol/B3: 4.18692
  Sterimol/B4: 10.3823  Sterimol/L: 14.6085 
 
 Surface and Volume Properties
  Accessible surface: 597.315  Positive charged surface: 408.596  Negative charged surface: 188.719  Volume: 371.125
  Hydrophobic surface: 545.592  Hydrophilic surface: 51.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.