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PUBCHEM-ZINC06067737

 MMsINC code: MMs03520685
Type: Neutral
Formula: C20H29NO2
SMILES:   O(C)c1cc2CCC3C4CC(NC)C(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H29NO2/c1-20-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(20)11-18(21-2)19(20)22/h5,7,10,15-19,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -4.19589  SlogP: 3.11007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602286  Sterimol/B1: 1.98914  Sterimol/B2: 3.45353  Sterimol/B3: 4.86189
  Sterimol/B4: 6.01132  Sterimol/L: 17.7444 
 
 Surface and Volume Properties
  Accessible surface: 554.088  Positive charged surface: 443.71  Negative charged surface: 110.378  Volume: 326.875
  Hydrophobic surface: 468.152  Hydrophilic surface: 85.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03520686
PUBCHEM-ZINC06067737