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PUBCHEM-ZINC05957933

 MMsINC code: MMs03460733
Type: Neutral
Formula: C27H29NO
SMILES:   O(CCN(C)C)c1ccc(cc1)C=1c2c(CCCC=1c1ccccc1)cccc2
InChI:   InChI=1/C27H29NO/c1-28(2)19-20-29-24-17-15-23(16-18-24)27-25-13-7-6-11-22(25)12-8-14-26(27)21-9-4-3-5-10-21/h3-7,9-11,13,15-18H,8,12,14,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.535 g/mol  logS: -6.57542  SlogP: 5.73966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960263  Sterimol/B1: 2.57517  Sterimol/B2: 4.9352  Sterimol/B3: 5.42956
  Sterimol/B4: 8.56436  Sterimol/L: 17.074 
 
 Surface and Volume Properties
  Accessible surface: 682.243  Positive charged surface: 485.216  Negative charged surface: 197.027  Volume: 408.875
  Hydrophobic surface: 676.269  Hydrophilic surface: 5.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03460734
PUBCHEM-ZINC05957933