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ASINEX-ZINC00300528

 MMsINC code: MMs00113717
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(N1CCN(CC1)C1CCCCC1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H28N2O/c1-17-7-2-5-12-21(17)23-13-15-24(16-14-23)22(25)20-11-6-9-18-8-3-4-10-19(18)20/h3-4,6,8-11,17,21H,2,5,7,12-16H2,1H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.02254  SlogP: 4.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124031  Sterimol/B1: 3.24952  Sterimol/B2: 4.24156  Sterimol/B3: 5.73171
  Sterimol/B4: 5.80511  Sterimol/L: 16.3933 
 
 Surface and Volume Properties
  Accessible surface: 595.019  Positive charged surface: 407.484  Negative charged surface: 177.192  Volume: 349.75
  Hydrophobic surface: 551.06  Hydrophilic surface: 43.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00113718
ASINEX-ZINC00300528