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PUBCHEM-ZINC06579212

 MMsINC code: MMs03806456
Type: Ionized
Formula: C24H31FNO+
SMILES:   Fc1ccc(cc1)CC1CC([NH+]2CCC(CC2)c2ccccc2)C(O)CC1
InChI:   InChI=1/C24H30FNO/c25-22-9-6-18(7-10-22)16-19-8-11-24(27)23(17-19)26-14-12-21(13-15-26)20-4-2-1-3-5-20/h1-7,9-10,19,21,23-24,27H,8,11-17H2/p+1/t19-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.516 g/mol  logS: -4.78609  SlogP: 3.36027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544347  Sterimol/B1: 3.55976  Sterimol/B2: 3.56222  Sterimol/B3: 3.94731
  Sterimol/B4: 5.84651  Sterimol/L: 21.1453 
 
 Surface and Volume Properties
  Accessible surface: 669.58  Positive charged surface: 448.239  Negative charged surface: 221.341  Volume: 386
  Hydrophobic surface: 617.585  Hydrophilic surface: 51.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03806455
PUBCHEM-ZINC06579212