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NIH-ZINC04118902

 MMsINC code: MMs02532500
Type: Neutral
Formula: C28H31N5O3
SMILES:   O(C)c1cc(NC(=O)C2CCN(CC2)Cc2cnn(c2-n2cccc2)-c2ccccc2)ccc1OC
InChI:   InChI=1/C28H31N5O3/c1-35-25-11-10-23(18-26(25)36-2)30-27(34)21-12-16-31(17-13-21)20-22-19-29-33(24-8-4-3-5-9-24)28(22)32-14-6-7-15-32/h3-11,14-15,18-19,21H,12-13,16-17,20H2,1-2H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.588 g/mol  logS: -4.28864  SlogP: 4.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10194  Sterimol/B1: 2.05063  Sterimol/B2: 4.70131  Sterimol/B3: 5.03532
  Sterimol/B4: 8.77924  Sterimol/L: 20.6598 
 
 Surface and Volume Properties
  Accessible surface: 790.655  Positive charged surface: 561.272  Negative charged surface: 229.382  Volume: 472.375
  Hydrophobic surface: 700.116  Hydrophilic surface: 90.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02532501
NIH-ZINC04118902