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ASINEX-ZINC04887945

 MMsINC code: MMs00394691
Type: Ionized
Formula: C24H30FN2O2+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)c3ccc(OCC)cc3)CC1CCC2
InChI:   InChI=1/C24H29FN2O2/c1-2-29-23-12-8-18(9-13-23)24(28)26-20-14-21-4-3-5-22(15-20)27(21)16-17-6-10-19(25)11-7-17/h6-13,20-22H,2-5,14-16H2,1H3,(H,26,28)/p+1/t20-,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.514 g/mol  logS: -5.15151  SlogP: 3.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601468  Sterimol/B1: 3.55451  Sterimol/B2: 4.28351  Sterimol/B3: 4.47253
  Sterimol/B4: 7.06363  Sterimol/L: 19.9407 
 
 Surface and Volume Properties
  Accessible surface: 694.817  Positive charged surface: 460.198  Negative charged surface: 234.619  Volume: 403
  Hydrophobic surface: 620.955  Hydrophilic surface: 73.862
 
 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:


MMs00394690
ASINEX-ZINC04887945