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ENAMINE-ZINC02248956

 MMsINC code: MMs01248916
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCCCCC)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3
InChI:   InChI=1/C24H27N5O/c1-3-4-5-8-15-26-24(30)20-21-23(28-19-10-7-6-9-18(19)27-21)29(22(20)25)17-13-11-16(2)12-14-17/h6-7,9-14H,3-5,8,15,25H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -7.0971  SlogP: 4.77442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446935  Sterimol/B1: 2.18257  Sterimol/B2: 5.31738  Sterimol/B3: 5.77806
  Sterimol/B4: 9.19498  Sterimol/L: 20.9483 
 
 Surface and Volume Properties
  Accessible surface: 753.903  Positive charged surface: 496.298  Negative charged surface: 257.605  Volume: 405
  Hydrophobic surface: 604.036  Hydrophilic surface: 149.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.