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PUBCHEM-ZINC05162863

 MMsINC code: MMs03218393
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCCNCCN)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C19H22N4O/c20-9-12-21-10-4-11-22-19(24)16-7-3-6-15-13-14-5-1-2-8-17(14)23-18(15)16/h1-3,5-8,13,21H,4,9-12,20H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.6263  SlogP: 2.0562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00680818  Sterimol/B1: 2.30186  Sterimol/B2: 2.49343  Sterimol/B3: 3.44058
  Sterimol/B4: 7.94778  Sterimol/L: 21.089 
 
 Surface and Volume Properties
  Accessible surface: 630.133  Positive charged surface: 429.036  Negative charged surface: 190.025  Volume: 327.125
  Hydrophobic surface: 489.669  Hydrophilic surface: 140.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03218394
PUBCHEM-ZINC05162863