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CHEMDIV-ZINC06798624

 MMsINC code: MMs01026970
Type: Neutral
Formula: C21H21N5O4
SMILES:   o1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1ccc(OCCC)cc1
InChI:   InChI=1/C21H21N5O4/c1-2-9-29-16-7-5-15(6-8-16)12-22-20(27)13-25-21(28)18-11-17(19-4-3-10-30-19)24-26(18)14-23-25/h3-8,10-11,14H,2,9,12-13H2,1H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=91.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.43 g/mol  logS: -5.02957  SlogP: 2.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014834  Sterimol/B1: 3.13086  Sterimol/B2: 3.71448  Sterimol/B3: 4.00862
  Sterimol/B4: 5.28564  Sterimol/L: 25.8957 
 
 Surface and Volume Properties
  Accessible surface: 734.523  Positive charged surface: 451.726  Negative charged surface: 282.797  Volume: 379.75
  Hydrophobic surface: 532.01  Hydrophilic surface: 202.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.