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COMGENEX-ZINC06724436

 MMsINC code: MMs01195059
Type: Neutral
Formula: C23H30N4O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)Nc2c(cccc2C)C)ccc1N1CCCC1)C
InChI:   InChI=1/C23H30N4O3/c1-16-7-6-8-17(2)21(16)26-23(29)25-18-9-10-20(27-12-4-5-13-27)19(15-18)22(28)24-11-14-30-3/h6-10,15H,4-5,11-14H2,1-3H3,(H,24,28)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.34155  SlogP: 3.92384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618026  Sterimol/B1: 2.18507  Sterimol/B2: 5.01005  Sterimol/B3: 6.50917
  Sterimol/B4: 6.75669  Sterimol/L: 17.552 
 
 Surface and Volume Properties
  Accessible surface: 704.837  Positive charged surface: 522.543  Negative charged surface: 182.295  Volume: 409.75
  Hydrophobic surface: 610.039  Hydrophilic surface: 94.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.