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PEAKDALE-ZINC01737593

 MMsINC code: MMs02614245
Type: Neutral
Formula: C27H26N4
SMILES:   n1c(cc(nc1-c1ccccc1)NC1CCCCC1)-c1cc(cnc1)-c1ccccc1
InChI:   InChI=1/C27H26N4/c1-4-10-20(11-5-1)22-16-23(19-28-18-22)25-17-26(29-24-14-8-3-9-15-24)31-27(30-25)21-12-6-2-7-13-21/h1-2,4-7,10-13,16-19,24H,3,8-9,14-15H2,(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.533 g/mol  logS: -8.11568  SlogP: 6.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241605  Sterimol/B1: 3.44343  Sterimol/B2: 3.53945  Sterimol/B3: 3.86893
  Sterimol/B4: 10.5852  Sterimol/L: 18.5688 
 
 Surface and Volume Properties
  Accessible surface: 717.276  Positive charged surface: 431.126  Negative charged surface: 264.008  Volume: 415
  Hydrophobic surface: 649.25  Hydrophilic surface: 68.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.