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COMGENEX-ZINC06728187

 MMsINC code: MMs01196290
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(N(CC1CCC=CC1)CCc1c2c([nH]c1)cccc2)c1c(n(nc1C)C)C
InChI:   InChI=1/C24H30N4O/c1-17-23(18(2)27(3)26-17)24(29)28(16-19-9-5-4-6-10-19)14-13-20-15-25-22-12-8-7-11-21(20)22/h4-5,7-8,11-12,15,19,25H,6,9-10,13-14,16H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -3.51117  SlogP: 4.91861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178849  Sterimol/B1: 2.04631  Sterimol/B2: 5.00092  Sterimol/B3: 6.87026
  Sterimol/B4: 7.38944  Sterimol/L: 16.0277 
 
 Surface and Volume Properties
  Accessible surface: 640.624  Positive charged surface: 428.927  Negative charged surface: 207.463  Volume: 404.375
  Hydrophobic surface: 530.83  Hydrophilic surface: 109.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.