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PUBCHEM-ZINC03697658

 MMsINC code: MMs03047213
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1ccccc1-c1nn(c2NCCCCc12)-c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C27H27N3O2/c1-31-25-13-6-5-11-23(25)26-24-12-7-8-18-28-27(24)30(29-26)21-14-16-22(17-15-21)32-19-20-9-3-2-4-10-20/h2-6,9-11,13-17,28H,7-8,12,18-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.49776  SlogP: 6.14147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438015  Sterimol/B1: 2.16415  Sterimol/B2: 2.18697  Sterimol/B3: 4.94761
  Sterimol/B4: 10.5546  Sterimol/L: 21.2733 
 
 Surface and Volume Properties
  Accessible surface: 753.788  Positive charged surface: 496.95  Negative charged surface: 256.838  Volume: 424.125
  Hydrophobic surface: 709.953  Hydrophilic surface: 43.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.