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COMGENEX-ZINC05091766

 MMsINC code: MMs01173771
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(C(CC)C)C(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C23H34N4O3/c1-6-19(3)27(23(29)24-20-10-7-9-18(2)15-20)17-22(28)26(13-14-30-5)16-21-11-8-12-25(21)4/h7-12,15,19H,6,13-14,16-17H2,1-5H3,(H,24,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -3.11958  SlogP: 4.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720289  Sterimol/B1: 2.12783  Sterimol/B2: 2.46494  Sterimol/B3: 5.5363
  Sterimol/B4: 10.4572  Sterimol/L: 18.5258 
 
 Surface and Volume Properties
  Accessible surface: 711.371  Positive charged surface: 497.067  Negative charged surface: 214.304  Volume: 423.5
  Hydrophobic surface: 609.347  Hydrophilic surface: 102.024
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.