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PUBCHEM-ZINC05951684

 MMsINC code: MMs03457580
Type: Neutral
Formula: C27H31N3O2
SMILES:   O(CCCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NN=C1CCC(CC1)C
InChI:   InChI=1/C27H31N3O2/c1-3-4-16-32-22-9-7-8-20(17-22)26-18-24(23-10-5-6-11-25(23)28-26)27(31)30-29-21-14-12-19(2)13-15-21/h5-11,17-19H,3-4,12-16H2,1-2H3,(H,30,31)/b29-21-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -7.49401  SlogP: 6.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015673  Sterimol/B1: 3.28716  Sterimol/B2: 3.54971  Sterimol/B3: 4.37661
  Sterimol/B4: 10.6522  Sterimol/L: 21.8447 
 
 Surface and Volume Properties
  Accessible surface: 792.132  Positive charged surface: 507.787  Negative charged surface: 272.418  Volume: 438.875
  Hydrophobic surface: 667.971  Hydrophilic surface: 124.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.