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CHEMDIV-ZINC03667394

 MMsINC code: MMs00916266
Type: Neutral
Formula: C30H25N3O3
SMILES:   O(CC)c1ccc(NC2=C(C(=O)c3ccccc3)C(N(C2=O)c2ncccc2)c2ccccc2)cc
1
InChI:   InChI=1/C30H25N3O3/c1-2-36-24-18-16-23(17-19-24)32-27-26(29(34)22-13-7-4-8-14-22)28(21-11-5-3-6-12-21)33(30(27)35)25-15-9-10-20-31-25/h3-20,28,32H,2H2,1H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.548 g/mol  logS: -7.09944  SlogP: 5.9128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141741  Sterimol/B1: 4.4792  Sterimol/B2: 5.42995  Sterimol/B3: 6.30994
  Sterimol/B4: 8.84532  Sterimol/L: 19.0519 
 
 Surface and Volume Properties
  Accessible surface: 776.427  Positive charged surface: 464.903  Negative charged surface: 311.524  Volume: 465.25
  Hydrophobic surface: 676.242  Hydrophilic surface: 100.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.