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ENAMINE-ZINC03178879

 MMsINC code: MMs01296844
Type: Neutral
Formula: C20H23N5O
SMILES:   O(CCCCC)c1ccc(cc1)C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C20H23N5O/c1-2-3-6-13-26-15-11-9-14(10-12-15)18-23-19(21)24-20-22-16-7-4-5-8-17(16)25(18)20/h4-5,7-12,18H,2-3,6,13H2,1H3,(H3,21,22,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -5.95167  SlogP: 3.7971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838792  Sterimol/B1: 3.41194  Sterimol/B2: 5.08008  Sterimol/B3: 5.35469
  Sterimol/B4: 6.38753  Sterimol/L: 18.2624 
 
 Surface and Volume Properties
  Accessible surface: 636.894  Positive charged surface: 427.083  Negative charged surface: 209.811  Volume: 346
  Hydrophobic surface: 458.971  Hydrophilic surface: 177.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.