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NCID-ZINC04423517

 MMsINC code: MMs02386698
Type: Neutral
Formula: C30H24Cl2N4O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCNc3c4cc(OC)ccc4nc4c3ccc(Cl)c4)c2c
c1
InChI:   InChI=1/C30H24Cl2N4O2/c1-37-19-5-9-25-23(15-19)29(21-7-3-17(31)13-27(21)35-25)33-11-12-34-30-22-8-4-18(32)14-28(22)36-26-10-6-20(38-2)16-24(26)30/h3-10,13-16H,11-12H2,1-2H3,(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.454 g/mol  logS: -9.21192  SlogP: 7.9374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191041  Sterimol/B1: 2.80536  Sterimol/B2: 3.02294  Sterimol/B3: 5.16657
  Sterimol/B4: 12.7885  Sterimol/L: 17.243 
 
 Surface and Volume Properties
  Accessible surface: 824.693  Positive charged surface: 458.356  Negative charged surface: 349.58  Volume: 495.375
  Hydrophobic surface: 715.318  Hydrophilic surface: 109.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.