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COMGENEX-ZINC04780221

 MMsINC code: MMs01159446
Type: Neutral
Formula: C21H18N4O5
SMILES:   o1cc(nc1CN1c2cc(ccc2OCC1=O)C(=O)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C21H18N4O5/c1-13(26)15-2-3-18-17(8-15)25(20(27)12-29-18)10-19-24-16(11-30-19)21(28)23-9-14-4-6-22-7-5-14/h2-8,11H,9-10,12H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=97.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.398 g/mol  logS: -3.21553  SlogP: 2.6606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056223  Sterimol/B1: 3.33787  Sterimol/B2: 3.50943  Sterimol/B3: 4.23014
  Sterimol/B4: 6.84652  Sterimol/L: 18.9841 
 
 Surface and Volume Properties
  Accessible surface: 683.14  Positive charged surface: 438.817  Negative charged surface: 244.323  Volume: 363.75
  Hydrophobic surface: 498.337  Hydrophilic surface: 184.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.