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NCID-ZINC05582684

 MMsINC code: MMs02478239
Type: Neutral
Formula: C28H33NO2
SMILES:   O(C)c1cc2CCC3C4C\C(=C\c5ccc(N(C)C)cc5)\C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C28H33NO2/c1-28-14-13-24-23-12-10-22(31-4)16-19(23)7-11-25(24)26(28)17-20(27(28)30)15-18-5-8-21(9-6-18)29(2)3/h5-6,8-10,12,15-16,24-26H,7,11,13-14,17H2,1-4H3/b20-15+/t24-,25-,26+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -6.53386  SlogP: 5.87987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366867  Sterimol/B1: 2.08419  Sterimol/B2: 4.07224  Sterimol/B3: 5.18274
  Sterimol/B4: 7.3469  Sterimol/L: 20.8306 
 
 Surface and Volume Properties
  Accessible surface: 703.265  Positive charged surface: 507.526  Negative charged surface: 195.739  Volume: 424.375
  Hydrophobic surface: 643.324  Hydrophilic surface: 59.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.