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ENAMINE-ZINC05935365

 MMsINC code: MMs01645599
Type: Neutral
Formula: C25H25N5O
SMILES:   O1CCN(CC1CNc1nc(nc2c1cccc2)-c1cccnc1)Cc1ccccc1
InChI:   InChI=1/C25H25N5O/c1-2-7-19(8-3-1)17-30-13-14-31-21(18-30)16-27-25-22-10-4-5-11-23(22)28-24(29-25)20-9-6-12-26-15-20/h1-12,15,21H,13-14,16-18H2,(H,27,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -5.62693  SlogP: 4.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328495  Sterimol/B1: 3.58019  Sterimol/B2: 4.1076  Sterimol/B3: 6.80473
  Sterimol/B4: 7.05309  Sterimol/L: 20.1329 
 
 Surface and Volume Properties
  Accessible surface: 727.651  Positive charged surface: 489.643  Negative charged surface: 225.798  Volume: 409.25
  Hydrophobic surface: 654.198  Hydrophilic surface: 73.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01645600
ENAMINE-ZINC05935365