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CHEMBRIDGE-ZINC04551476

 MMsINC code: MMs00771454
Type: Neutral
Formula: C28H39N3O
SMILES:   O(C)c1ccccc1N1CCN(CC1)C1CCN(CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C28H39N3O/c1-32-28-10-6-5-9-27(28)31-21-19-30(20-22-31)26-15-17-29(18-16-26)25-13-11-24(12-14-25)23-7-3-2-4-8-23/h2-10,24-26H,11-22H2,1H3/t24-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.64 g/mol  logS: -4.83297  SlogP: 5.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334591  Sterimol/B1: 2.35486  Sterimol/B2: 3.28598  Sterimol/B3: 4.33151
  Sterimol/B4: 8.15169  Sterimol/L: 24.1575 
 
 Surface and Volume Properties
  Accessible surface: 761.257  Positive charged surface: 586.679  Negative charged surface: 174.579  Volume: 454.75
  Hydrophobic surface: 742.59  Hydrophilic surface: 18.667
 
 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


MMs00771455
CHEMBRIDGE-ZINC04551476