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CHEMBLOCK-ZINC00092751

 MMsINC code: MMs00496560
Type: Neutral
Formula: C20H28N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC1CCCCC1C)c1ccc(cc1)CC
InChI:   InChI=1/C20H28N2O2/c1-3-15-8-10-17(11-9-15)22-13-16(12-19(22)23)20(24)21-18-7-5-4-6-14(18)2/h8-11,14,16,18H,3-7,12-13H2,1-2H3,(H,21,24)/t14-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -4.10284  SlogP: 3.29677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926167  Sterimol/B1: 2.58649  Sterimol/B2: 3.04786  Sterimol/B3: 5.90047
  Sterimol/B4: 6.05698  Sterimol/L: 17.3026 
 
 Surface and Volume Properties
  Accessible surface: 604.63  Positive charged surface: 415.637  Negative charged surface: 188.993  Volume: 341.75
  Hydrophobic surface: 505.795  Hydrophilic surface: 98.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.