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PUBCHEM-ZINC05599927

 MMsINC code: MMs03320063
Type: Ionized
Formula: C25H28NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(OCc1ccccc1)cc3)C=CC2OC
InChI:   InChI=1/C25H27NO3/c1-26-13-12-25-18-9-11-21(27-2)24(25)29-23-20(28-15-16-6-4-3-5-7-16)10-8-17(22(23)25)14-19(18)26/h3-11,18-19,21,24H,12-15H2,1-2H3/p+1/t18-,19+,21-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.503 g/mol  logS: -4.14829  SlogP: 2.57487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127075  Sterimol/B1: 2.53403  Sterimol/B2: 3.70137  Sterimol/B3: 4.51897
  Sterimol/B4: 8.16634  Sterimol/L: 17.4589 
 
 Surface and Volume Properties
  Accessible surface: 651.737  Positive charged surface: 491.645  Negative charged surface: 160.092  Volume: 390
  Hydrophobic surface: 575.964  Hydrophilic surface: 75.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03320062
PUBCHEM-ZINC05599927