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PUBCHEM-ZINC01889512

 MMsINC code: MMs02828776
Type: Neutral
Formula: C20H28N4O
SMILES:   O(CCCCC)c1nc(nc2c1cccc2)N1CCN(CC1)CC=C
InChI:   InChI=1/C20H28N4O/c1-3-5-8-16-25-19-17-9-6-7-10-18(17)21-20(22-19)24-14-12-23(11-4-2)13-15-24/h4,6-7,9-10H,2-3,5,8,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -5.12759  SlogP: 3.5068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03685  Sterimol/B1: 1.969  Sterimol/B2: 3.27506  Sterimol/B3: 3.63816
  Sterimol/B4: 12.435  Sterimol/L: 17.6314 
 
 Surface and Volume Properties
  Accessible surface: 666.74  Positive charged surface: 493.272  Negative charged surface: 167.932  Volume: 357.125
  Hydrophobic surface: 543.551  Hydrophilic surface: 123.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02828777
PUBCHEM-ZINC01889512