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NIH-ZINC06498899

 MMsINC code: MMs02537948
Type: Ionized
Formula: C25H32N2O5+2
SMILES:   O1c2c(ccc(O)c2C[NH+]2CC[NH+](CC2)CC)C(=O)C(c2cc(OC)c(OC)cc2)
=C1C
InChI:   InChI=1/C25H30N2O5/c1-5-26-10-12-27(13-11-26)15-19-20(28)8-7-18-24(29)23(16(2)32-25(18)19)17-6-9-21(30-3)22(14-17)31-4/h6-9,14,28H,5,10-13,15H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.54 g/mol  logS: -4.50086  SlogP: 0.9854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660606  Sterimol/B1: 2.52313  Sterimol/B2: 3.76569  Sterimol/B3: 4.96064
  Sterimol/B4: 7.4084  Sterimol/L: 21.5098 
 
 Surface and Volume Properties
  Accessible surface: 759.269  Positive charged surface: 612.362  Negative charged surface: 146.908  Volume: 435.125
  Hydrophobic surface: 618.121  Hydrophilic surface: 141.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02537947
NIH-ZINC06498899