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COMGENEX-ZINC04372042

 MMsINC code: MMs01133223
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(NC1CC1)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C27H35N3O2/c1-3-5-8-19(4-2)26(31)29-23-13-14-25(24(17-23)27(32)28-22-11-12-22)30-16-15-20-9-6-7-10-21(20)18-30/h6-7,9-10,13-14,17,19,22H,3-5,8,11-12,15-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -6.63644  SlogP: 5.56277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609893  Sterimol/B1: 4.20908  Sterimol/B2: 4.3767  Sterimol/B3: 4.39284
  Sterimol/B4: 9.09267  Sterimol/L: 19.4033 
 
 Surface and Volume Properties
  Accessible surface: 782.256  Positive charged surface: 534.869  Negative charged surface: 247.388  Volume: 453.5
  Hydrophobic surface: 635.037  Hydrophilic surface: 147.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.