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COMGENEX-ZINC00748605

 MMsINC code: MMs01127376
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)Nc2cc(ccc2)C#N)ccc1N1CCCCC1
InChI:   InChI=1/C24H29N5O2/c1-3-17(2)26-23(30)21-15-20(10-11-22(21)29-12-5-4-6-13-29)28-24(31)27-19-9-7-8-18(14-19)16-25/h7-11,14-15,17H,3-6,12-13H2,1-2H3,(H,26,30)(H2,27,28,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -5.28686  SlogP: 4.72088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846808  Sterimol/B1: 2.483  Sterimol/B2: 3.1179  Sterimol/B3: 5.64591
  Sterimol/B4: 10.8141  Sterimol/L: 17.758 
 
 Surface and Volume Properties
  Accessible surface: 742.987  Positive charged surface: 507.771  Negative charged surface: 235.216  Volume: 418.5
  Hydrophobic surface: 539.801  Hydrophilic surface: 203.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.