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COMGENEX-ZINC04711101

 MMsINC code: MMs01154167
Type: Neutral
Formula: C22H28N4O4
SMILES:   O=C(NC(C)c1ccccc1)CCN(C(CC)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H28N4O4/c1-4-16(2)25(22(28)24-19-10-12-20(13-11-19)26(29)30)15-14-21(27)23-17(3)18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,23,27)(H,24,28)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -5.11822  SlogP: 4.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751185  Sterimol/B1: 2.35064  Sterimol/B2: 4.72774  Sterimol/B3: 6.07608
  Sterimol/B4: 8.46258  Sterimol/L: 19.012 
 
 Surface and Volume Properties
  Accessible surface: 713.934  Positive charged surface: 397.886  Negative charged surface: 316.047  Volume: 401.375
  Hydrophobic surface: 516.265  Hydrophilic surface: 197.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.