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CHEMDIV-ZINC00944306

 MMsINC code: MMs00859676
Type: Neutral
Formula: C27H28N4O
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H28N4O/c1-19-12-13-21(18-20(19)2)26-22-8-4-5-9-23(22)27(29-28-26)31-16-14-30(15-17-31)24-10-6-7-11-25(24)32-3/h4-13,18H,14-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -7.5001  SlogP: 5.24884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311999  Sterimol/B1: 3.47715  Sterimol/B2: 3.84195  Sterimol/B3: 3.92961
  Sterimol/B4: 8.09  Sterimol/L: 20.9665 
 
 Surface and Volume Properties
  Accessible surface: 739.227  Positive charged surface: 482.304  Negative charged surface: 243.429  Volume: 428.875
  Hydrophobic surface: 680.38  Hydrophilic surface: 58.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.