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PUBCHEM-ZINC04699185

 MMsINC code: MMs03159241
Type: Neutral
Formula: C29H32N2O
SMILES:   O1CCN(CC1)CCCN(Cc1c2c(ccc1)cccc2)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C29H32N2O/c1-3-14-28-24(8-1)10-5-12-26(28)22-31(17-7-16-30-18-20-32-21-19-30)23-27-13-6-11-25-9-2-4-15-29(25)27/h1-6,8-15H,7,16-23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.588 g/mol  logS: -7.17113  SlogP: 6.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223985  Sterimol/B1: 2.62501  Sterimol/B2: 3.76788  Sterimol/B3: 6.33409
  Sterimol/B4: 7.69988  Sterimol/L: 16.1965 
 
 Surface and Volume Properties
  Accessible surface: 658.871  Positive charged surface: 468.009  Negative charged surface: 180.712  Volume: 443.5
  Hydrophobic surface: 632.121  Hydrophilic surface: 26.75
 
 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: 0
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Ions/Tautomers related molecules


MMs03159242
PUBCHEM-ZINC04699185