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ENAMINE-ZINC04891118

 MMsINC code: MMs01562166
Type: Neutral
Formula: C21H28N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H28N2O4/c1-14-5-3-6-18(15(14)2)22-19(24)13-27-21(26)16-8-10-17(11-9-16)23-12-4-7-20(23)25/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,22,24)/t14-,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.45594  SlogP: 2.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337874  Sterimol/B1: 2.45746  Sterimol/B2: 2.92245  Sterimol/B3: 5.31029
  Sterimol/B4: 6.20726  Sterimol/L: 20.6567 
 
 Surface and Volume Properties
  Accessible surface: 662.422  Positive charged surface: 453.117  Negative charged surface: 209.305  Volume: 365.625
  Hydrophobic surface: 512.837  Hydrophilic surface: 149.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.