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ENAMINE-ZINC04525090

 MMsINC code: MMs01546104
Type: Neutral
Formula: C23H30N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C23H30N2O5/c1-14(2)10-11-25-21(27)17-9-8-16(12-18(17)22(25)28)23(29)30-13-20(26)24-19-7-5-4-6-15(19)3/h8-9,12,14-15,19H,4-7,10-11,13H2,1-3H3,(H,24,26)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -5.72136  SlogP: 3.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241743  Sterimol/B1: 2.16751  Sterimol/B2: 2.49507  Sterimol/B3: 4.93642
  Sterimol/B4: 6.33309  Sterimol/L: 23.6987 
 
 Surface and Volume Properties
  Accessible surface: 735.738  Positive charged surface: 498.782  Negative charged surface: 236.956  Volume: 405.125
  Hydrophobic surface: 521.57  Hydrophilic surface: 214.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.