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PUBCHEM-ZINC03343950

 MMsINC code: MMs03012040
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1cc(ccc1)CN(CC(=O)c1c2c(n(CC)c1-c1ccccc1)cccc2)C
InChI:   InChI=1/C27H28N2O2/c1-4-29-24-16-9-8-15-23(24)26(27(29)21-12-6-5-7-13-21)25(30)19-28(2)18-20-11-10-14-22(17-20)31-3/h5-17H,4,18-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.31226  SlogP: 6.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592489  Sterimol/B1: 3.31717  Sterimol/B2: 4.8458  Sterimol/B3: 6.76185
  Sterimol/B4: 7.12947  Sterimol/L: 18.8891 
 
 Surface and Volume Properties
  Accessible surface: 717.234  Positive charged surface: 471.51  Negative charged surface: 240.036  Volume: 425.625
  Hydrophobic surface: 666.583  Hydrophilic surface: 50.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs03012041
PUBCHEM-ZINC03343950