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PUBCHEM-ZINC03538619

 MMsINC code: MMs03016169
Type: Neutral
Formula: C24H24FN3O2
SMILES:   Fc1ccc(NC(=O)C(N2CCN(CC2)c2ccccc2O)c2ccccc2)cc1
InChI:   InChI=1/C24H24FN3O2/c25-19-10-12-20(13-11-19)26-24(30)23(18-6-2-1-3-7-18)28-16-14-27(15-17-28)21-8-4-5-9-22(21)29/h1-13,23,29H,14-17H2,(H,26,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.473 g/mol  logS: -5.05638  SlogP: 4.1288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103647  Sterimol/B1: 2.44474  Sterimol/B2: 3.27352  Sterimol/B3: 5.1587
  Sterimol/B4: 10.1744  Sterimol/L: 17.8744 
 
 Surface and Volume Properties
  Accessible surface: 679.794  Positive charged surface: 413.664  Negative charged surface: 266.13  Volume: 389.125
  Hydrophobic surface: 608.909  Hydrophilic surface: 70.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03016170
PUBCHEM-ZINC03538619