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NCID-ZINC05707302

 MMsINC code: MMs02488146
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C(=O)C(CO)C/1CC2N(C\C\1=C\C)CCc1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.78844  SlogP: 2.91027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844998  Sterimol/B1: 3.54442  Sterimol/B2: 3.55845  Sterimol/B3: 4.25096
  Sterimol/B4: 7.9188  Sterimol/L: 15.1507 
 
 Surface and Volume Properties
  Accessible surface: 598.849  Positive charged surface: 445.827  Negative charged surface: 147.63  Volume: 345.25
  Hydrophobic surface: 497.594  Hydrophilic surface: 101.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02488147
NCID-ZINC05707302