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PUBCHEM-ZINC05572839

 MMsINC code: MMs03310646
Type: Neutral
Formula: C27H29NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C=1c2c(CC=1c1ccccc1)cc(O)cc2
InChI:   InChI=1/C27H29NO2/c1-3-28(4-2)16-17-30-24-13-10-21(11-14-24)27-25-15-12-23(29)18-22(25)19-26(27)20-8-6-5-7-9-20/h5-15,18,29H,3-4,16-17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -6.1573  SlogP: 5.44526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677325  Sterimol/B1: 2.47801  Sterimol/B2: 5.83821  Sterimol/B3: 6.51631
  Sterimol/B4: 7.42107  Sterimol/L: 17.8096 
 
 Surface and Volume Properties
  Accessible surface: 729.353  Positive charged surface: 500.925  Negative charged surface: 228.427  Volume: 418.5
  Hydrophobic surface: 631.395  Hydrophilic surface: 97.958
 
 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: 1
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Ions/Tautomers related molecules


MMs03310647
PUBCHEM-ZINC05572839