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PUBCHEM-ZINC03581403

 MMsINC code: MMs03017040
Type: Neutral
Formula: C18H21N5O
SMILES:   O(CC1CCCCC1)c1nc(nc2[nH]cnc12)Nc1ccccc1
InChI:   InChI=1/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -6.23001  SlogP: 4.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573486  Sterimol/B1: 2.43401  Sterimol/B2: 2.72664  Sterimol/B3: 3.56942
  Sterimol/B4: 11.7581  Sterimol/L: 13.8282 
 
 Surface and Volume Properties
  Accessible surface: 574.541  Positive charged surface: 425.311  Negative charged surface: 149.231  Volume: 317.625
  Hydrophobic surface: 458.192  Hydrophilic surface: 116.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.