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NCID-ZINC04963701

 MMsINC code: MMs02420346
Type: Neutral
Formula: C22H22Cl2N2O2
SMILES:   Clc1ccc(cc1)\C=C/C(=O)NCCCCNC(=O)\C=C\c1ccc(Cl)cc1
InChI:   InChI=1/C22H22Cl2N2O2/c23-19-9-3-17(4-10-19)7-13-21(27)25-15-1-2-16-26-22(28)14-8-18-5-11-20(24)12-6-18/h3-14H,1-2,15-16H2,(H,25,27)(H,26,28)/b13-7-,14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.336 g/mol  logS: -6.35524  SlogP: 4.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108599  Sterimol/B1: 3.14148  Sterimol/B2: 3.16393  Sterimol/B3: 4.00643
  Sterimol/B4: 7.04388  Sterimol/L: 23.682 
 
 Surface and Volume Properties
  Accessible surface: 743.461  Positive charged surface: 385.367  Negative charged surface: 358.094  Volume: 392.25
  Hydrophobic surface: 659.985  Hydrophilic surface: 83.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.