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NCID-ZINC05732317

 MMsINC code: MMs02491435
Type: Neutral
Formula: C32H32Cl2N3O+
SMILES:   ClCCN(CCCl)c1ccc(cc1)\C=C/c1[n+](c2c(cc(NC(=O)\C=C/c3ccccc3)
cc2)cc1)CC
InChI:   InChI=1/C32H31Cl2N3O/c1-2-37-30(16-10-26-8-14-29(15-9-26)36(22-20-33)23-21-34)17-12-27-24-28(13-18-31(27)37)35-32(38)19-11-25-6-4-3-5-7-25/h3-19,24H,2,20-23H2,1H3/p+1/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.534 g/mol  logS: -8.50423  SlogP: 7.5199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222953  Sterimol/B1: 2.17607  Sterimol/B2: 2.51041  Sterimol/B3: 9.04855
  Sterimol/B4: 10.5924  Sterimol/L: 16.3394 
 
 Surface and Volume Properties
  Accessible surface: 834.186  Positive charged surface: 449.995  Negative charged surface: 381.323  Volume: 528.375
  Hydrophobic surface: 630.304  Hydrophilic surface: 203.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.