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COMGENEX-ZINC04796805

 MMsINC code: MMs01162221
Type: Neutral
Formula: C21H35N3O4
SMILES:   O1CCN(CC1)CCCNC(=O)CCN(C(=O)c1ccoc1)CCCCCC
InChI:   InChI=1/C21H35N3O4/c1-2-3-4-5-11-24(21(26)19-8-15-28-18-19)12-7-20(25)22-9-6-10-23-13-16-27-17-14-23/h8,15,18H,2-7,9-14,16-17H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -3.54394  SlogP: 2.5307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320668  Sterimol/B1: 2.24302  Sterimol/B2: 2.91574  Sterimol/B3: 4.34661
  Sterimol/B4: 10.3889  Sterimol/L: 22.0989 
 
 Surface and Volume Properties
  Accessible surface: 750.265  Positive charged surface: 556.197  Negative charged surface: 194.067  Volume: 403.25
  Hydrophobic surface: 624.364  Hydrophilic surface: 125.901
 
 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


MMs01162222
COMGENEX-ZINC04796805