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COMGENEX-ZINC06724233

 MMsINC code: MMs01194884
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H32N2O3/c1-17(2)12-13-26-25(28)15-20(18-10-11-23(29-4)24(14-18)30-5)21-16-27(3)22-9-7-6-8-19(21)22/h6-11,14,16-17,20H,12-13,15H2,1-5H3,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.96095  SlogP: 5.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190099  Sterimol/B1: 2.89355  Sterimol/B2: 3.92171  Sterimol/B3: 6.55106
  Sterimol/B4: 9.28752  Sterimol/L: 18.824 
 
 Surface and Volume Properties
  Accessible surface: 748.709  Positive charged surface: 571.585  Negative charged surface: 174.41  Volume: 423.375
  Hydrophobic surface: 653.297  Hydrophilic surface: 95.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.