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PUBCHEM-ZINC03874888

 MMsINC code: MMs03082635
Type: Neutral
Formula: C27H30N4O3
SMILES:   O(C(=O)C(Cc1cc(ccc1)C(N)=N)C(NC(=O)c1ccc(cc1)-c1cc(ccc1)CN)C
)C
InChI:   InChI=1/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.562 g/mol  logS: -6.39642  SlogP: 3.51294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473304  Sterimol/B1: 2.36224  Sterimol/B2: 2.73564  Sterimol/B3: 6.76339
  Sterimol/B4: 8.69267  Sterimol/L: 21.1264 
 
 Surface and Volume Properties
  Accessible surface: 762.525  Positive charged surface: 473.063  Negative charged surface: 280.321  Volume: 451.5
  Hydrophobic surface: 527.6  Hydrophilic surface: 234.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03082636
PUBCHEM-ZINC03874888