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PUBCHEM-ZINC03329434

 MMsINC code: MMs03011830
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(N1CCC(CC1)C)c1c2c(nc(c1)-c1ccncc1)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C26H27N5O/c1-17-4-6-21(7-5-17)31-25-24(19(3)29-31)22(26(32)30-14-10-18(2)11-15-30)16-23(28-25)20-8-12-27-13-9-20/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -6.59825  SlogP: 4.97144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392577  Sterimol/B1: 2.81885  Sterimol/B2: 4.20897  Sterimol/B3: 6.14726
  Sterimol/B4: 7.57229  Sterimol/L: 19.3494 
 
 Surface and Volume Properties
  Accessible surface: 713.611  Positive charged surface: 477.66  Negative charged surface: 224.857  Volume: 424
  Hydrophobic surface: 634.33  Hydrophilic surface: 79.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.