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ENAMINE-ZINC06052002

 MMsINC code: MMs01651687
Type: Neutral
Formula: C23H32N4O3+2
SMILES:   O(C)c1ccc(NC(=O)c2ccc(NC(=O)C[NH+](C)C3CC[NH+](CC3)C)cc2)cc1
InChI:   InChI=1/C23H30N4O3/c1-26-14-12-20(13-15-26)27(2)16-22(28)24-18-6-4-17(5-7-18)23(29)25-19-8-10-21(30-3)11-9-19/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.90672  SlogP: 0.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315954  Sterimol/B1: 2.32127  Sterimol/B2: 3.61554  Sterimol/B3: 4.0637
  Sterimol/B4: 8.65885  Sterimol/L: 23.7652 
 
 Surface and Volume Properties
  Accessible surface: 755.001  Positive charged surface: 576.826  Negative charged surface: 178.175  Volume: 420.125
  Hydrophobic surface: 603.247  Hydrophilic surface: 151.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01651688
ENAMINE-ZINC06052002