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ENAMINE-ZINC07238907

 MMsINC code: MMs01724542
Type: Neutral
Formula: C23H27NO3
SMILES:   O(C(=O)C12CC3CC(C1)CC(C2)C3)C(C(=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C23H27NO3/c1-13-20(18-5-3-4-6-19(18)24-13)21(25)14(2)27-22(26)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17,24H,7-12H2,1-2H3/t14-,15-,16+,17-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -6.42633  SlogP: 4.80712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630744  Sterimol/B1: 2.24679  Sterimol/B2: 3.85904  Sterimol/B3: 4.01478
  Sterimol/B4: 7.5969  Sterimol/L: 17.6176 
 
 Surface and Volume Properties
  Accessible surface: 614.863  Positive charged surface: 405.89  Negative charged surface: 205.203  Volume: 361.5
  Hydrophobic surface: 525.261  Hydrophilic surface: 89.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.