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ENAMINE-ZINC05959757

 MMsINC code: MMs01648846
Type: Neutral
Formula: C28H31N3O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)CN1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C28H31N3O/c32-27(29-28(25-14-6-2-7-15-25)26-16-8-3-9-17-26)23-31-21-19-30(20-22-31)18-10-13-24-11-4-1-5-12-24/h1-17,28H,18-23H2,(H,29,32)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -5.51725  SlogP: 4.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106109  Sterimol/B1: 3.23784  Sterimol/B2: 5.02498  Sterimol/B3: 5.40678
  Sterimol/B4: 8.06699  Sterimol/L: 19.5082 
 
 Surface and Volume Properties
  Accessible surface: 785.11  Positive charged surface: 506.371  Negative charged surface: 278.739  Volume: 446.125
  Hydrophobic surface: 741.349  Hydrophilic surface: 43.761
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01648847
ENAMINE-ZINC05959757