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AURORAFEINCHEMIE-ZINC03999471

 MMsINC code: MMs00460109
Type: Ionized
Formula: C25H34FN2O3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC2C3C(OC2=O)CC2(C(C3)C3(OC3)CCC2)C)cc1
InChI:   InChI=1/C25H33FN2O3/c1-24-7-2-8-25(16-30-25)22(24)13-19-20(23(29)31-21(19)14-24)15-27-9-11-28(12-10-27)18-5-3-17(26)4-6-18/h3-6,19-22H,2,7-16H2,1H3/p+1/t19-,20-,21-,22+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.556 g/mol  logS: -4.59877  SlogP: 2.0576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544198  Sterimol/B1: 2.03206  Sterimol/B2: 3.61169  Sterimol/B3: 5.69305
  Sterimol/B4: 6.4541  Sterimol/L: 20.3202 
 
 Surface and Volume Properties
  Accessible surface: 680.665  Positive charged surface: 472.125  Negative charged surface: 208.54  Volume: 422
  Hydrophobic surface: 588.62  Hydrophilic surface: 92.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs00460108
AURORAFEINCHEMIE-ZINC03999471