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ASINEX-ZINC03149696

 MMsINC code: MMs00286918
Type: Neutral
Formula: C21H29NO
SMILES:   O(CCCCCC)c1ccccc1CNC(C)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-3-4-5-11-16-23-21-15-10-9-14-20(21)17-22-18(2)19-12-7-6-8-13-19/h6-10,12-15,18,22H,3-5,11,16-17H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.34551  SlogP: 5.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830709  Sterimol/B1: 2.38848  Sterimol/B2: 3.66843  Sterimol/B3: 4.58141
  Sterimol/B4: 9.69099  Sterimol/L: 17.8504 
 
 Surface and Volume Properties
  Accessible surface: 649.292  Positive charged surface: 433.633  Negative charged surface: 215.659  Volume: 349
  Hydrophobic surface: 598.755  Hydrophilic surface: 50.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00286919
ASINEX-ZINC03149696