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CHEMSTAR-ZINC04067005

 MMsINC code: MMs01095668
Type: Neutral
Formula: C30H22N4O3
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1
cc(C)c(cc1)C
InChI:   InChI=1/C30H22N4O3/c1-17-10-12-22(14-18(17)2)34-29(36)23-13-11-20(16-24(23)30(34)37)28(35)31-21-7-5-6-19(15-21)27-32-25-8-3-4-9-26(25)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)=142.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.531 g/mol  logS: -9.78178  SlogP: 5.89964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104082  Sterimol/B1: 2.51981  Sterimol/B2: 3.72719  Sterimol/B3: 4.53208
  Sterimol/B4: 8.39293  Sterimol/L: 23.3333 
 
 Surface and Volume Properties
  Accessible surface: 801.798  Positive charged surface: 433.155  Negative charged surface: 368.643  Volume: 454.875
  Hydrophobic surface: 660.02  Hydrophilic surface: 141.778
 
 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.