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COMGENEX-ZINC00700349

 MMsINC code: MMs01125290
Type: Neutral
Formula: C22H27N5O2
SMILES:   O=C(N1CCN(CC1)c1ccccc1C)C1CCCN(C1)C(=O)c1nccnc1
InChI:   InChI=1/C22H27N5O2/c1-17-5-2-3-7-20(17)25-11-13-26(14-12-25)21(28)18-6-4-10-27(16-18)22(29)19-15-23-8-9-24-19/h2-3,5,7-9,15,18H,4,6,10-14,16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -1.46816  SlogP: 1.98602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823734  Sterimol/B1: 1.99727  Sterimol/B2: 3.96777  Sterimol/B3: 6.39835
  Sterimol/B4: 6.78096  Sterimol/L: 18.8029 
 
 Surface and Volume Properties
  Accessible surface: 660.287  Positive charged surface: 500.927  Negative charged surface: 159.36  Volume: 382.75
  Hydrophobic surface: 569.342  Hydrophilic surface: 90.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.