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IFLAB-ZINC05152983

 MMsINC code: MMs02074401
Type: Ionized
Formula: C25H29N2O3+
SMILES:   o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)CCc1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O3/c1-29-22-11-8-19(9-12-22)10-13-25(28)26-17-23(24-7-4-16-30-24)27-15-14-20-5-2-3-6-21(20)18-27/h2-9,11-12,16,23H,10,13-15,17-18H2,1H3,(H,26,28)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -4.86952  SlogP: 3.08134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620606  Sterimol/B1: 3.66514  Sterimol/B2: 4.66266  Sterimol/B3: 6.07618
  Sterimol/B4: 7.02715  Sterimol/L: 19.3155 
 
 Surface and Volume Properties
  Accessible surface: 721.681  Positive charged surface: 487.887  Negative charged surface: 233.794  Volume: 415.75
  Hydrophobic surface: 676.654  Hydrophilic surface: 45.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02074400
IFLAB-ZINC05152983