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COMGENEX-ZINC04420230

 MMsINC code: MMs01137926
Type: Neutral
Formula: C21H29N5O2
SMILES:   O=C(N(CCCCCC)CCC(=O)NCc1ccncc1)c1ncc(nc1)C
InChI:   InChI=1/C21H29N5O2/c1-3-4-5-6-12-26(21(28)19-16-23-17(2)14-24-19)13-9-20(27)25-15-18-7-10-22-11-8-18/h7-8,10-11,14,16H,3-6,9,12-13,15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -2.01394  SlogP: 3.17542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437673  Sterimol/B1: 2.71494  Sterimol/B2: 4.3387  Sterimol/B3: 4.99672
  Sterimol/B4: 8.90738  Sterimol/L: 20.2553 
 
 Surface and Volume Properties
  Accessible surface: 727.408  Positive charged surface: 557.011  Negative charged surface: 170.397  Volume: 393.375
  Hydrophobic surface: 596.923  Hydrophilic surface: 130.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.