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IFLAB-ZINC04139858

 MMsINC code: MMs02022158
Type: Ionized
Formula: C24H31N2O5+
SMILES:   O(CC(O)C[NH2+]CCO)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O5/c1-3-30-24(29)23-17(2)26(15-18-7-5-4-6-8-18)22-10-9-20(13-21(22)23)31-16-19(28)14-25-11-12-27/h4-10,13,19,25,27-28H,3,11-12,14-16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.521 g/mol  logS: -3.74687  SlogP: 1.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516569  Sterimol/B1: 2.55921  Sterimol/B2: 3.2288  Sterimol/B3: 5.1186
  Sterimol/B4: 10.1828  Sterimol/L: 21.3879 
 
 Surface and Volume Properties
  Accessible surface: 769.497  Positive charged surface: 551.199  Negative charged surface: 212.788  Volume: 427.25
  Hydrophobic surface: 599.782  Hydrophilic surface: 169.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02022157
IFLAB-ZINC04139858