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PEAKDALE-ZINC01737854

 MMsINC code: MMs02614267
Type: Neutral
Formula: C22H22N6O
SMILES:   O=C(NCCCn1ccnc1)c1ccc(nc1)-c1cn(nc1)Cc1ccccc1
InChI:   InChI=1/C22H22N6O/c29-22(24-9-4-11-27-12-10-23-17-27)19-7-8-21(25-13-19)20-14-26-28(16-20)15-18-5-2-1-3-6-18/h1-3,5-8,10,12-14,16-17H,4,9,11,15H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -3.26034  SlogP: 3.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297993  Sterimol/B1: 2.36949  Sterimol/B2: 3.39157  Sterimol/B3: 5.40185
  Sterimol/B4: 6.69753  Sterimol/L: 22.4428 
 
 Surface and Volume Properties
  Accessible surface: 713.095  Positive charged surface: 491.463  Negative charged surface: 221.632  Volume: 382.125
  Hydrophobic surface: 584.139  Hydrophilic surface: 128.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.