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PUBCHEM-ZINC05599225

 MMsINC code: MMs03319221
Type: Neutral
Formula: C21H27N7O
SMILES:   O=C(Nc1ncc(nc1CCCN=C(N)N)-c1c2c([nH]c1)cccc2)C(CC)C
InChI:   InChI=1/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.495 g/mol  logS: -3.70341  SlogP: 2.81547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057564  Sterimol/B1: 3.21462  Sterimol/B2: 3.98484  Sterimol/B3: 4.232
  Sterimol/B4: 9.93807  Sterimol/L: 18.5773 
 
 Surface and Volume Properties
  Accessible surface: 714.615  Positive charged surface: 486.476  Negative charged surface: 222.553  Volume: 388.25
  Hydrophobic surface: 436.827  Hydrophilic surface: 277.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03319222
PUBCHEM-ZINC05599225