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CHEMDIV-ZINC03044772

 MMsINC code: MMs00907384
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(NCCCN(CC)c1cc(ccc1)C)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C27H28N4O/c1-3-31(22-11-6-9-20(2)17-22)16-8-15-29-27(32)24-18-26(21-10-7-14-28-19-21)30-25-13-5-4-12-23(24)25/h4-7,9-14,17-19H,3,8,15-16H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -5.98124  SlogP: 5.25162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799095  Sterimol/B1: 2.47889  Sterimol/B2: 5.01343  Sterimol/B3: 7.84365
  Sterimol/B4: 8.98063  Sterimol/L: 19.0697 
 
 Surface and Volume Properties
  Accessible surface: 767.887  Positive charged surface: 490.013  Negative charged surface: 266.095  Volume: 434.25
  Hydrophobic surface: 661.963  Hydrophilic surface: 105.924
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.