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NCID-ZINC05699560

 MMsINC code: MMs02486271
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCN(C(C(O)c1ccccc1)c1ccccc1)CC)CC
InChI:   InChI=1/C20H27NO2/c1-3-21(15-16-23-4-2)19(17-11-7-5-8-12-17)20(22)18-13-9-6-10-14-18/h5-14,19-20,22H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.61875  SlogP: 4.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22585  Sterimol/B1: 1.969  Sterimol/B2: 5.95222  Sterimol/B3: 6.0133
  Sterimol/B4: 6.10591  Sterimol/L: 13.5983 
 
 Surface and Volume Properties
  Accessible surface: 573.471  Positive charged surface: 382.453  Negative charged surface: 191.018  Volume: 332.25
  Hydrophobic surface: 510.587  Hydrophilic surface: 62.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02486272
NCID-ZINC05699560