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PUBCHEM-ZINC05986014

 MMsINC code: MMs03478149
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1c(cccc1OC)C(N1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O4/c1-24(2)17-13-11-16(12-14-17)21(25-15-6-5-9-19(25)23(26)27)18-8-7-10-20(28-3)22(18)29-4/h7-8,10-14,19,21H,5-6,9,15H2,1-4H3,(H,26,27)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.80239  SlogP: 3.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233749  Sterimol/B1: 4.39461  Sterimol/B2: 4.4671  Sterimol/B3: 5.5882
  Sterimol/B4: 8.77068  Sterimol/L: 14.7487 
 
 Surface and Volume Properties
  Accessible surface: 646.897  Positive charged surface: 529.192  Negative charged surface: 117.705  Volume: 393.875
  Hydrophobic surface: 582.315  Hydrophilic surface: 64.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03478150
PUBCHEM-ZINC05986014