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ASINEX-ZINC04477948

 MMsINC code: MMs00340235
Type: Ionized
Formula: C26H29FNO+
SMILES:   Fc1ccc(cc1)C1(O)CC([NH2+]C(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28FNO/c1-2-9-23-25(20-12-7-4-8-13-20)28-24(19-10-5-3-6-11-19)18-26(23,29)21-14-16-22(27)17-15-21/h3-8,10-17,23-25,28-29H,2,9,18H2,1H3/p+1/t23-,24+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.522 g/mol  logS: -6.51382  SlogP: 5.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270114  Sterimol/B1: 1.99033  Sterimol/B2: 6.87694  Sterimol/B3: 6.94621
  Sterimol/B4: 7.91959  Sterimol/L: 14.3317 
 
 Surface and Volume Properties
  Accessible surface: 668.622  Positive charged surface: 401.264  Negative charged surface: 267.358  Volume: 407.875
  Hydrophobic surface: 607.581  Hydrophilic surface: 61.041
 
 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: 1  Oprea's lead like rule: 1
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MMs00340234
ASINEX-ZINC04477948