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PUBCHEM-ZINC04158266

 MMsINC code: MMs03095025
Type: Neutral
Formula: C27H27ClN4O
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)N1CCN(CC1)c1ccccc1C)c1ccccc1
InChI:   InChI=1/C27H27ClN4O/c1-20-7-5-6-10-24(20)30-13-15-31(16-14-30)27(33)17-23(21-8-3-2-4-9-21)25-18-29-26-12-11-22(28)19-32(25)26/h2-12,18-19,23H,13-17H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.993 g/mol  logS: -5.25652  SlogP: 5.23522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884966  Sterimol/B1: 2.91403  Sterimol/B2: 5.4282  Sterimol/B3: 6.14547
  Sterimol/B4: 6.49841  Sterimol/L: 18.8118 
 
 Surface and Volume Properties
  Accessible surface: 747.677  Positive charged surface: 438.07  Negative charged surface: 309.607  Volume: 445.25
  Hydrophobic surface: 701.421  Hydrophilic surface: 46.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.