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NCID-ZINC01722210

 MMsINC code: MMs02346726
Type: Neutral
Formula: C21H25Cl2N3O4
SMILES:   ClCCN(CCCl)c1cc(C)c(cc1)\C=N\C(C(O)c1ccc([N+](=O)[O-])cc1)CO
InChI:   InChI=1/C21H25Cl2N3O4/c1-15-12-19(25(10-8-22)11-9-23)7-4-17(15)13-24-20(14-27)21(28)16-2-5-18(6-3-16)26(29)30/h2-7,12-13,20-21,27-28H,8-11,14H2,1H3/b24-13+/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.354 g/mol  logS: -5.5707  SlogP: 3.79612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107763  Sterimol/B1: 3.12226  Sterimol/B2: 4.00513  Sterimol/B3: 5.22235
  Sterimol/B4: 9.20419  Sterimol/L: 15.5322 
 
 Surface and Volume Properties
  Accessible surface: 707.956  Positive charged surface: 364.534  Negative charged surface: 343.423  Volume: 410.375
  Hydrophobic surface: 391.523  Hydrophilic surface: 316.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.