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PUBCHEM-ZINC06246901

 MMsINC code: MMs03636587
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O3/c1-4-28-20-14-10-18(11-15-20)22(17-8-12-19(13-9-17)24(2)3)25-16-6-5-7-21(25)23(26)27/h8-15,21-22H,4-7,16H2,1-3H3,(H,26,27)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.07922  SlogP: 4.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155842  Sterimol/B1: 2.67245  Sterimol/B2: 3.44968  Sterimol/B3: 4.72758
  Sterimol/B4: 10.0358  Sterimol/L: 16.463 
 
 Surface and Volume Properties
  Accessible surface: 658.811  Positive charged surface: 504.397  Negative charged surface: 154.413  Volume: 387.5
  Hydrophobic surface: 570.854  Hydrophilic surface: 87.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03636588
PUBCHEM-ZINC06246901