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PUBCHEM-ZINC00596626

 MMsINC code: MMs02711196
Type: Neutral
Formula: C27H32N2O3
SMILES:   O(C)c1cc(ccc1OC)C(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.564 g/mol  logS: -4.73708  SlogP: 4.3354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711413  Sterimol/B1: 3.64434  Sterimol/B2: 4.31092  Sterimol/B3: 4.77598
  Sterimol/B4: 7.60949  Sterimol/L: 19.9714 
 
 Surface and Volume Properties
  Accessible surface: 753.728  Positive charged surface: 545.14  Negative charged surface: 208.588  Volume: 441
  Hydrophobic surface: 698.089  Hydrophilic surface: 55.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02711197
PUBCHEM-ZINC00596626