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PUBCHEM-ZINC02017093

 MMsINC code: MMs02852919
Type: Ionized
Formula: C24H29FNO2+
SMILES:   Fc1ccc(cc1)C(=O)CCC[NH+]1C2CC(O)(CC1CCC2)c1ccccc1
InChI:   InChI=1/C24H28FNO2/c25-20-13-11-18(12-14-20)23(27)10-5-15-26-21-8-4-9-22(26)17-24(28,16-21)19-6-2-1-3-7-19/h1-3,6-7,11-14,21-22,28H,4-5,8-10,15-17H2/p+1/t21-,22+,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.499 g/mol  logS: -4.81385  SlogP: 3.5877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578673  Sterimol/B1: 2.87826  Sterimol/B2: 2.89377  Sterimol/B3: 4.96216
  Sterimol/B4: 7.6382  Sterimol/L: 20.5383 
 
 Surface and Volume Properties
  Accessible surface: 659.964  Positive charged surface: 425.983  Negative charged surface: 233.981  Volume: 387.875
  Hydrophobic surface: 598.083  Hydrophilic surface: 61.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02852918
PUBCHEM-ZINC02017093