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PUBCHEM-ZINC03035341

 MMsINC code: MMs02983724
Type: Neutral
Formula: C29H24N4O3
SMILES:   O(C)c1ccc(cc1)-c1nc2cc(ccc2nc1-c1ccc(OC)cc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C29H24N4O3/c1-35-23-10-5-20(6-11-23)27-28(21-7-12-24(36-2)13-8-21)33-26-16-22(9-14-25(26)32-27)29(34)31-18-19-4-3-15-30-17-19/h3-17H,18H2,1-2H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.536 g/mol  logS: -6.23109  SlogP: 5.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217161  Sterimol/B1: 2.8211  Sterimol/B2: 3.00048  Sterimol/B3: 4.23867
  Sterimol/B4: 8.77629  Sterimol/L: 22.2113 
 
 Surface and Volume Properties
  Accessible surface: 781.68  Positive charged surface: 528.591  Negative charged surface: 247.786  Volume: 454
  Hydrophobic surface: 660.123  Hydrophilic surface: 121.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.