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COMGENEX-ZINC04421839

 MMsINC code: MMs01138460
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(CCCN(C(=O)c1nccnc1)CCC(=O)NCCc1ccccc1)CC
InChI:   InChI=1/C21H28N4O3/c1-2-28-16-6-14-25(21(27)19-17-22-12-13-23-19)15-10-20(26)24-11-9-18-7-4-3-5-8-18/h3-5,7-8,12-13,17H,2,6,9-11,14-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -1.61714  SlogP: 2.09437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362447  Sterimol/B1: 2.26598  Sterimol/B2: 2.62714  Sterimol/B3: 4.64623
  Sterimol/B4: 10.36  Sterimol/L: 21.0533 
 
 Surface and Volume Properties
  Accessible surface: 723.427  Positive charged surface: 534.173  Negative charged surface: 189.254  Volume: 389.25
  Hydrophobic surface: 601.867  Hydrophilic surface: 121.56
 
 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.