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PUBCHEM-ZINC05605983

 MMsINC code: MMs03322830
Type: Neutral
Formula: C21H26N2O4
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cc(O)cc3)C1C(OC)=O
InChI:   InChI=1/C21H26N2O4/c1-27-21(26)19-14-9-17-20-13(15-8-12(24)3-4-16(15)22-20)6-7-23(17)10-11(14)2-5-18(19)25/h3-4,8,11,14,17-19,22,24-25H,2,5-7,9-10H2,1H3/t11-,14-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -2.53883  SlogP: 2.44817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431514  Sterimol/B1: 2.14301  Sterimol/B2: 3.12407  Sterimol/B3: 3.40856
  Sterimol/B4: 9.63312  Sterimol/L: 16.3842 
 
 Surface and Volume Properties
  Accessible surface: 610.925  Positive charged surface: 468.726  Negative charged surface: 136.33  Volume: 349.875
  Hydrophobic surface: 477.73  Hydrophilic surface: 133.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03322831
PUBCHEM-ZINC05605983