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NCID-ZINC04367006

 MMsINC code: MMs02384403
Type: Neutral
Formula: C30H26Cl3N3O
SMILES:   Clc1cc2nc3c(cc(cc3)-c3ccccc3)c(Nc3cc(CN(CCCl)CCCl)c(O)cc3)c2
cc1
InChI:   InChI=1/C30H26Cl3N3O/c31-12-14-36(15-13-32)19-22-16-24(8-11-29(22)37)34-30-25-9-7-23(33)18-28(25)35-27-10-6-21(17-26(27)30)20-4-2-1-3-5-20/h1-11,16-18,37H,12-15,19H2,(H,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.917 g/mol  logS: -9.64115  SlogP: 8.7036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836508  Sterimol/B1: 2.53241  Sterimol/B2: 4.39964  Sterimol/B3: 5.65305
  Sterimol/B4: 14.2399  Sterimol/L: 18.8643 
 
 Surface and Volume Properties
  Accessible surface: 833.328  Positive charged surface: 392.006  Negative charged surface: 425.6  Volume: 500.75
  Hydrophobic surface: 617.03  Hydrophilic surface: 216.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02384404
NCID-ZINC04367006