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NCID-ZINC05822695

 MMsINC code: MMs02502605
Type: Neutral
Formula: C24H29ClN3O4+
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc([N+](C)(C
)C)cc2
InChI:   InChI=1/C24H28ClN3O4/c1-28(2,3)16-7-8-17-15(12-25)13-27(19(17)11-16)24(29)18-9-14-10-20(30-4)22(31-5)23(32-6)21(14)26-18/h7-11,15H,12-13H2,1-6H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.966 g/mol  logS: -4.46358  SlogP: 4.3732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370678  Sterimol/B1: 3.34695  Sterimol/B2: 3.88142  Sterimol/B3: 4.75087
  Sterimol/B4: 7.42133  Sterimol/L: 18.9779 
 
 Surface and Volume Properties
  Accessible surface: 738.645  Positive charged surface: 565.569  Negative charged surface: 167.096  Volume: 430.125
  Hydrophobic surface: 576.862  Hydrophilic surface: 161.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.