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NCID-ZINC04429913

 MMsINC code: MMs02387846
Type: Neutral
Formula: C27H28ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(cc3)C(O)CN3CCCCC3)c2cc1
InChI:   InChI=1/C27H28ClN3O2/c1-33-21-10-12-24-23(16-21)27(22-11-7-19(28)15-25(22)30-24)29-20-8-5-18(6-9-20)26(32)17-31-13-3-2-4-14-31/h5-12,15-16,26,32H,2-4,13-14,17H2,1H3,(H,29,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.993 g/mol  logS: -6.64815  SlogP: 6.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691526  Sterimol/B1: 2.29261  Sterimol/B2: 4.22326  Sterimol/B3: 4.24629
  Sterimol/B4: 12.7533  Sterimol/L: 18.5178 
 
 Surface and Volume Properties
  Accessible surface: 759.293  Positive charged surface: 490.587  Negative charged surface: 263.424  Volume: 443.875
  Hydrophobic surface: 668.773  Hydrophilic surface: 90.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02387847
NCID-ZINC04429913