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CHEMDIV-ZINC02975022

 MMsINC code: MMs00900310
Type: Neutral
Formula: C26H28N4
SMILES:   n1cnc2n(cc(c2c1N(CC)C1CCCCC1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H28N4/c1-2-29(21-14-8-4-9-15-21)25-24-23(20-12-6-3-7-13-20)18-30(26(24)28-19-27-25)22-16-10-5-11-17-22/h3,5-7,10-13,16-19,21H,2,4,8-9,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -7.99597  SlogP: 6.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833621  Sterimol/B1: 2.36669  Sterimol/B2: 5.03575  Sterimol/B3: 5.55984
  Sterimol/B4: 6.84238  Sterimol/L: 17.4543 
 
 Surface and Volume Properties
  Accessible surface: 649.034  Positive charged surface: 438.732  Negative charged surface: 207.52  Volume: 408.25
  Hydrophobic surface: 579.419  Hydrophilic surface: 69.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.