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CHEMDIV-ZINC06899842

 MMsINC code: MMs01058370
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(Nc1ncccc1C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c1-15-7-5-10-23-19(15)27-22(30)16-8-6-11-28(13-16)20-18-21(25-14-24-20)29-12-4-2-3-9-17(29)26-18/h5,7,10,14,16H,2-4,6,8-9,11-13H2,1H3,(H,23,27,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -3.7445  SlogP: 3.37759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229264  Sterimol/B1: 2.25342  Sterimol/B2: 2.89824  Sterimol/B3: 4.06182
  Sterimol/B4: 7.62274  Sterimol/L: 20.6583 
 
 Surface and Volume Properties
  Accessible surface: 682.827  Positive charged surface: 535.734  Negative charged surface: 147.094  Volume: 388
  Hydrophobic surface: 568.749  Hydrophilic surface: 114.078
 
 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: no related molecules available.