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PUBCHEM-ZINC03725888

 MMsINC code: MMs03058164
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)C(N1CCNCC1)c1ccccc1C
InChI:   InChI=1/C27H32N2O2/c1-3-30-26-19-23(13-14-25(26)31-20-22-10-5-4-6-11-22)27(29-17-15-28-16-18-29)24-12-8-7-9-21(24)2/h4-14,19,27-28H,3,15-18,20H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.6098  SlogP: 5.32922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186182  Sterimol/B1: 2.16693  Sterimol/B2: 2.274  Sterimol/B3: 8.40866
  Sterimol/B4: 9.22462  Sterimol/L: 18.1446 
 
 Surface and Volume Properties
  Accessible surface: 737.617  Positive charged surface: 513.697  Negative charged surface: 223.92  Volume: 432.625
  Hydrophobic surface: 668.658  Hydrophilic surface: 68.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058165
PUBCHEM-ZINC03725888