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PUBCHEM-ZINC03696071

 MMsINC code: MMs03046126
Type: Ionized
Formula: C28H34NO3+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(OCC)cc1C(C)C
InChI:   InChI=1/C28H33NO3/c1-5-31-22-11-12-23(24(16-22)19(2)3)28-25-17-27(32-18-20-9-7-6-8-10-20)26(30-4)15-21(25)13-14-29-28/h6-12,15-17,19,28-29H,5,13-14,18H2,1-4H3/p+1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.584 g/mol  logS: -6.80337  SlogP: 5.36707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24329  Sterimol/B1: 2.10269  Sterimol/B2: 2.39876  Sterimol/B3: 8.09686
  Sterimol/B4: 11.7522  Sterimol/L: 15.2048 
 
 Surface and Volume Properties
  Accessible surface: 781.921  Positive charged surface: 565.361  Negative charged surface: 216.56  Volume: 456.625
  Hydrophobic surface: 675.37  Hydrophilic surface: 106.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03046125
PUBCHEM-ZINC03696071