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NCID-ZINC01666343

 MMsINC code: MMs02302551
Type: Neutral
Formula: C22H29NO
SMILES:   OCCCC1N(CCCC1)C(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO/c24-17-9-15-21-14-7-8-16-23(21)22(20-12-5-2-6-13-20)18-19-10-3-1-4-11-19/h1-6,10-13,21-22,24H,7-9,14-18H2/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=289.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.04085  SlogP: 4.69287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.52056  Sterimol/B1: 3.58601  Sterimol/B2: 5.07474  Sterimol/B3: 6.63704
  Sterimol/B4: 6.71073  Sterimol/L: 13.5116 
 
 Surface and Volume Properties
  Accessible surface: 578.835  Positive charged surface: 386.298  Negative charged surface: 192.538  Volume: 344
  Hydrophobic surface: 523.232  Hydrophilic surface: 55.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02302552
NCID-ZINC01666343