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KEYORGANICS-ZINC03041126

 MMsINC code: MMs02111428
Type: Neutral
Formula: C22H22N6O
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(N2CCN(CC2)C)c1C#N)-c1ncccc1
InChI:   InChI=1/C22H22N6O/c1-27-11-13-28(14-12-27)22-18(15-23)20(16-6-8-17(29-2)9-7-16)25-21(26-22)19-5-3-4-10-24-19/h3-10H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -4.76595  SlogP: 2.83768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523322  Sterimol/B1: 2.50059  Sterimol/B2: 3.5836  Sterimol/B3: 3.59033
  Sterimol/B4: 11.4085  Sterimol/L: 17.688 
 
 Surface and Volume Properties
  Accessible surface: 673.025  Positive charged surface: 498.886  Negative charged surface: 171.229  Volume: 377.125
  Hydrophobic surface: 564.26  Hydrophilic surface: 108.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs02111429
KEYORGANICS-ZINC03041126