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ENAMINE-ZINC06840494

 MMsINC code: MMs01702491
Type: Neutral
Formula: C25H26N5+
SMILES:   [NH+]1(CCC(Nc2nc(nc3c2cccc3)-c2cccnc2)CC1)Cc1ccccc1
InChI:   InChI=1/C25H25N5/c1-2-7-19(8-3-1)18-30-15-12-21(13-16-30)27-25-22-10-4-5-11-23(22)28-24(29-25)20-9-6-14-26-17-20/h1-11,14,17,21H,12-13,15-16,18H2,(H,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -5.86344  SlogP: 3.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742721  Sterimol/B1: 2.32415  Sterimol/B2: 6.23699  Sterimol/B3: 7.05092
  Sterimol/B4: 7.11329  Sterimol/L: 17.3512 
 
 Surface and Volume Properties
  Accessible surface: 697.962  Positive charged surface: 464.976  Negative charged surface: 222.605  Volume: 404.375
  Hydrophobic surface: 624.742  Hydrophilic surface: 73.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01702492
ENAMINE-ZINC06840494