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ASINEX-ZINC04719344

 MMsINC code: MMs00365169
Type: Neutral
Formula: C24H21N
SMILES:   n1c2c(c3c(CCC3)c1-c1ccc(cc1)CC)c1c(cc2)cccc1
InChI:   InChI=1/C24H21N/c1-2-16-10-12-18(13-11-16)24-21-9-5-8-20(21)23-19-7-4-3-6-17(19)14-15-22(23)25-24/h3-4,6-7,10-15H,2,5,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.439 g/mol  logS: -8.28319  SlogP: 6.10601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282395  Sterimol/B1: 2.47147  Sterimol/B2: 3.90124  Sterimol/B3: 4.26121
  Sterimol/B4: 6.73128  Sterimol/L: 18.3906 
 
 Surface and Volume Properties
  Accessible surface: 588.212  Positive charged surface: 348.933  Negative charged surface: 220.724  Volume: 336.375
  Hydrophobic surface: 546.837  Hydrophilic surface: 41.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.