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CHEMSTAR-ZINC04018289

 MMsINC code: MMs01088589
Type: Ionized
Formula: C27H29N4O6+
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)C(NC(=O)C[NH3+])Cc1cc
ccc1)Cc1ccccc1
InChI:   InChI=1/C27H28N4O6/c28-17-25(32)29-23(15-19-7-3-1-4-8-19)26(33)30-24(16-20-9-5-2-6-10-20)27(34)37-18-21-11-13-22(14-12-21)31(35)36/h1-14,23-24H,15-18,28H2,(H,29,32)(H,30,33)/p+1/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.551 g/mol  logS: -6.22769  SlogP: 1.60124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164267  Sterimol/B1: 2.097  Sterimol/B2: 3.77362  Sterimol/B3: 6.89255
  Sterimol/B4: 10.5201  Sterimol/L: 20.8633 
 
 Surface and Volume Properties
  Accessible surface: 849.985  Positive charged surface: 497.409  Negative charged surface: 352.576  Volume: 480.875
  Hydrophobic surface: 606.382  Hydrophilic surface: 243.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01088588
CHEMSTAR-ZINC04018289