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NCID-ZINC01727435

 MMsINC code: MMs02351005
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1ccc(cc1)C(=O)CCCN1CC2N(Cc3[nH]c4c(c3C2)cccc4)CC1
InChI:   InChI=1/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -4.40767  SlogP: 4.27877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129922  Sterimol/B1: 2.46934  Sterimol/B2: 2.64258  Sterimol/B3: 3.50594
  Sterimol/B4: 6.57186  Sterimol/L: 23.1893 
 
 Surface and Volume Properties
  Accessible surface: 678.918  Positive charged surface: 446.606  Negative charged surface: 226.468  Volume: 383
  Hydrophobic surface: 608.759  Hydrophilic surface: 70.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02351006
NCID-ZINC01727435