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NCID-ZINC04367290

 MMsINC code: MMs02384500
Type: Neutral
Formula: C28H25Cl2N3O
SMILES:   ClCCN(Cc1cc(Nc2c3c(nc4c2cccc4)c2c(cc3)cccc2)ccc1O)CCCl
InChI:   InChI=1/C28H25Cl2N3O/c29-13-15-33(16-14-30)18-20-17-21(10-12-26(20)34)31-28-23-7-3-4-8-25(23)32-27-22-6-2-1-5-19(22)9-11-24(27)28/h1-12,17,34H,13-16,18H2,(H,31,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.434 g/mol  logS: -8.35836  SlogP: 7.5364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0709034  Sterimol/B1: 3.00165  Sterimol/B2: 4.61623  Sterimol/B3: 5.16017
  Sterimol/B4: 9.35935  Sterimol/L: 20.2569 
 
 Surface and Volume Properties
  Accessible surface: 768.668  Positive charged surface: 397.306  Negative charged surface: 353.45  Volume: 458
  Hydrophobic surface: 561.225  Hydrophilic surface: 207.443
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02384501
NCID-ZINC04367290