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CHEMDIV-ZINC06858247

 MMsINC code: MMs01047730
Type: Ionized
Formula: C24H29FN3O2+
SMILES:   Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C24H28FN3O2/c25-21-8-5-19(6-9-21)17-28-18-20(22-3-1-2-4-23(22)28)7-10-24(29)26-11-12-27-13-15-30-16-14-27/h1-6,8-9,18H,7,10-17H2,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.513 g/mol  logS: -3.88617  SlogP: 2.05897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035426  Sterimol/B1: 2.43498  Sterimol/B2: 2.90365  Sterimol/B3: 4.48901
  Sterimol/B4: 9.84641  Sterimol/L: 20.6414 
 
 Surface and Volume Properties
  Accessible surface: 729.627  Positive charged surface: 513.397  Negative charged surface: 211.999  Volume: 411.75
  Hydrophobic surface: 625.334  Hydrophilic surface: 104.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01047729
CHEMDIV-ZINC06858247