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ASINEX-ZINC04745870

 MMsINC code: MMs00369014
Type: Neutral
Formula: C29H28N2O
SMILES:   O=C(N1CCN(CC1)Cc1c2c(ccc1)cccc2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H28N2O/c32-29(28(24-11-3-1-4-12-24)25-13-5-2-6-14-25)31-20-18-30(19-21-31)22-26-16-9-15-23-10-7-8-17-27(23)26/h1-17,28H,18-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.556 g/mol  logS: -6.82146  SlogP: 5.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142475  Sterimol/B1: 3.71105  Sterimol/B2: 4.93886  Sterimol/B3: 5.0348
  Sterimol/B4: 7.41413  Sterimol/L: 18.301 
 
 Surface and Volume Properties
  Accessible surface: 713.044  Positive charged surface: 434.181  Negative charged surface: 269.268  Volume: 432.125
  Hydrophobic surface: 687.165  Hydrophilic surface: 25.879
 
 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: 0
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Ions/Tautomers related molecules


MMs00369015
ASINEX-ZINC04745870