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MAYBRIDGE-ZINC04300867

 MMsINC code: MMs02164103
Type: Neutral
Formula: C28H33NO
SMILES:   O=C(N(Cc1ccccc1)C1CC(CCC1C(C)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H33NO/c1-20(2)24-17-16-21(3)18-27(24)29(19-22-10-5-4-6-11-22)28(30)26-15-9-13-23-12-7-8-14-25(23)26/h4-15,20-21,24,27H,16-19H2,1-3H3/t21-,24-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=552.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.578 g/mol  logS: -8.28937  SlogP: 7.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365383  Sterimol/B1: 3.59598  Sterimol/B2: 5.38965  Sterimol/B3: 6.10869
  Sterimol/B4: 6.23884  Sterimol/L: 13.0207 
 
 Surface and Volume Properties
  Accessible surface: 578.534  Positive charged surface: 380.53  Negative charged surface: 192.866  Volume: 399.875
  Hydrophobic surface: 530.644  Hydrophilic surface: 47.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.