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ENAMINE-ZINC03207249

 MMsINC code: MMs01306429
Type: Neutral
Formula: C23H20N4O3
SMILES:   O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OCCCCC)=O)cccc3
InChI:   InChI=1/C23H20N4O3/c1-2-3-8-13-30-23(29)18-19-21(25-16-11-6-5-10-15(16)24-19)27-17-12-7-4-9-14(17)22(28)26-20(18)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -6.94717  SlogP: 4.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032826  Sterimol/B1: 2.6212  Sterimol/B2: 4.71796  Sterimol/B3: 6.72998
  Sterimol/B4: 7.93857  Sterimol/L: 18.3684 
 
 Surface and Volume Properties
  Accessible surface: 687.01  Positive charged surface: 405.78  Negative charged surface: 281.23  Volume: 372.75
  Hydrophobic surface: 525.024  Hydrophilic surface: 161.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.