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NCID-ZINC04982851

 MMsINC code: MMs02423423
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.706 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: 0.155659  Sterimol/B1: 4.267  Sterimol/B2: 4.41087  Sterimol/B3: 6.72464
  Sterimol/B4: 8.51267  Sterimol/L: 16.2947 
 
 Surface and Volume Properties
  Accessible surface: 709.829  Positive charged surface: 368.808  Negative charged surface: 341.022  Volume: 407.125
  Hydrophobic surface: 391.831  Hydrophilic surface: 317.998
 
 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.