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CHEMBRIDGE-ZINC01085681

 MMsINC code: MMs00659801
Type: Neutral
Formula: C30H22N4O3
SMILES:   O=C1N(c2cccc(C)c2C)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)-c1[nH]c2
c(n1)cccc2
InChI:   InChI=1/C30H22N4O3/c1-17-7-5-12-26(18(17)2)34-29(36)22-14-13-20(16-23(22)30(34)37)28(35)31-21-9-6-8-19(15-21)27-32-24-10-3-4-11-25(24)33-27/h3-16H,1-2H3,(H,31,35)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.531 g/mol  logS: -9.46833  SlogP: 5.89964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02582  Sterimol/B1: 2.75388  Sterimol/B2: 4.37866  Sterimol/B3: 5.21096
  Sterimol/B4: 8.77136  Sterimol/L: 22.1576 
 
 Surface and Volume Properties
  Accessible surface: 795.282  Positive charged surface: 418.817  Negative charged surface: 376.465  Volume: 454.75
  Hydrophobic surface: 655.806  Hydrophilic surface: 139.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.