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ASINEX-ZINC03998019

 MMsINC code: MMs00295276
Type: Ionized
Formula: C25H28NO+
SMILES:   OC1(CC([NH+](C)C(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c1-19-24(21-14-8-4-9-15-21)26(2)23(20-12-6-3-7-13-20)18-25(19,27)22-16-10-5-11-17-22/h3-17,19,23-24,27H,18H2,1-2H3/p+1/t19-,23-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.505 g/mol  logS: -5.31935  SlogP: 4.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208927  Sterimol/B1: 2.77307  Sterimol/B2: 5.10889  Sterimol/B3: 5.79779
  Sterimol/B4: 7.66507  Sterimol/L: 14.3587 
 
 Surface and Volume Properties
  Accessible surface: 621.757  Positive charged surface: 401.345  Negative charged surface: 220.411  Volume: 386.875
  Hydrophobic surface: 567.652  Hydrophilic surface: 54.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00295275
ASINEX-ZINC03998019