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PEAKDALE-ZINC01738627

 MMsINC code: MMs02614469
Type: Neutral
Formula: C21H24N6O
SMILES:   O1CCN(CC1)CCCNc1nc(nc(c1)-c1ccncc1)-c1ncccc1
InChI:   InChI=1/C21H24N6O/c1-2-7-23-18(4-1)21-25-19(17-5-9-22-10-6-17)16-20(26-21)24-8-3-11-27-12-14-28-15-13-27/h1-2,4-7,9-10,16H,3,8,11-15H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.464 g/mol  logS: -3.31996  SlogP: 2.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175513  Sterimol/B1: 2.53692  Sterimol/B2: 2.87015  Sterimol/B3: 3.40415
  Sterimol/B4: 11.5921  Sterimol/L: 18.9644 
 
 Surface and Volume Properties
  Accessible surface: 684.961  Positive charged surface: 530.523  Negative charged surface: 148.903  Volume: 372.75
  Hydrophobic surface: 580.774  Hydrophilic surface: 104.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02614470
PEAKDALE-ZINC01738627