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PUBCHEM-ZINC03684161

 MMsINC code: MMs03041143
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CC)c1cc(ccc1O)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H27NO2/c1-2-24-21-15-19(8-9-20(21)23)16-22-12-10-18(11-13-22)14-17-6-4-3-5-7-17/h3-9,15,18,23H,2,10-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.0435  SlogP: 4.51197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113918  Sterimol/B1: 2.37484  Sterimol/B2: 3.92086  Sterimol/B3: 5.92255
  Sterimol/B4: 6.47993  Sterimol/L: 17.8729 
 
 Surface and Volume Properties
  Accessible surface: 627.626  Positive charged surface: 448.341  Negative charged surface: 179.285  Volume: 343.5
  Hydrophobic surface: 541.635  Hydrophilic surface: 85.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041144
PUBCHEM-ZINC03684161