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CHEMBLOCK-ZINC04623640

 MMsINC code: MMs00563922
Type: Neutral
Formula: C23H24N2O3
SMILES:   OC(=O)CCNC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccccc1C
InChI:   InChI=1/C23H24N2O3/c1-14-5-2-3-6-16(14)22-18-8-4-7-17(18)19-13-15(9-10-20(19)25-22)23(28)24-12-11-21(26)27/h2-7,9-10,13,17-18,22,25H,8,11-12H2,1H3,(H,24,28)(H,26,27)/t17-,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.11839  SlogP: 4.12152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742993  Sterimol/B1: 3.32042  Sterimol/B2: 4.50775  Sterimol/B3: 4.94832
  Sterimol/B4: 5.46321  Sterimol/L: 19.6661 
 
 Surface and Volume Properties
  Accessible surface: 630.999  Positive charged surface: 384.105  Negative charged surface: 246.894  Volume: 363.5
  Hydrophobic surface: 428.497  Hydrophilic surface: 202.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00563923
CHEMBLOCK-ZINC04623640