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COMGENEX-ZINC04924902

 MMsINC code: MMs01169683
Type: Neutral
Formula: C22H32N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(CCC)C(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C22H32N4O3/c1-5-11-26(22(28)23-19-9-6-8-18(2)15-19)17-21(27)25(13-14-29-4)16-20-10-7-12-24(20)3/h6-10,12,15H,5,11,13-14,16-17H2,1-4H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -2.79237  SlogP: 3.87822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100086  Sterimol/B1: 2.36619  Sterimol/B2: 3.12244  Sterimol/B3: 5.42849
  Sterimol/B4: 11.9461  Sterimol/L: 17.9175 
 
 Surface and Volume Properties
  Accessible surface: 734.942  Positive charged surface: 534.674  Negative charged surface: 200.267  Volume: 410.25
  Hydrophobic surface: 646.75  Hydrophilic surface: 88.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.