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COMGENEX-ZINC04239646

 MMsINC code: MMs01130904
Type: Neutral
Formula: C22H32N4O4
SMILES:   O=C1N(CN(C1)C(=O)CN(CCOC)C(=O)NC1CCCCC1)c1cc(ccc1)C
InChI:   InChI=1/C22H32N4O4/c1-17-7-6-10-19(13-17)26-16-25(15-21(26)28)20(27)14-24(11-12-30-2)22(29)23-18-8-4-3-5-9-18/h6-7,10,13,18H,3-5,8-9,11-12,14-16H2,1-2H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.3974  SlogP: 2.11842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403863  Sterimol/B1: 2.39186  Sterimol/B2: 4.63076  Sterimol/B3: 5.75706
  Sterimol/B4: 6.20407  Sterimol/L: 20.9662 
 
 Surface and Volume Properties
  Accessible surface: 726.951  Positive charged surface: 539.236  Negative charged surface: 187.715  Volume: 412.75
  Hydrophobic surface: 624.552  Hydrophilic surface: 102.399
 
 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: no related molecules available.