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NCID-ZINC05596323

 MMsINC code: MMs02478499
Type: Neutral
Formula: C28H33N3O
SMILES:   O(C(c1ccccc1)c1ccccc1)CCN1CCN(CC1)C\C=C\c1cc(N)ccc1
InChI:   InChI=1/C28H33N3O/c29-27-15-7-9-24(23-27)10-8-16-30-17-19-31(20-18-30)21-22-32-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-15,23,28H,16-22,29H2/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.592 g/mol  logS: -5.2082  SlogP: 4.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992772  Sterimol/B1: 2.41197  Sterimol/B2: 2.61315  Sterimol/B3: 7.88071
  Sterimol/B4: 8.58298  Sterimol/L: 20.6489 
 
 Surface and Volume Properties
  Accessible surface: 772.44  Positive charged surface: 535.08  Negative charged surface: 237.36  Volume: 455.75
  Hydrophobic surface: 692.885  Hydrophilic surface: 79.555
 
 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: 0
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Ions/Tautomers related molecules


MMs02478500
NCID-ZINC05596323