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ASINEX-ZINC04909625

 MMsINC code: MMs00403139
Type: Ionized
Formula: C21H26FN4O2+
SMILES:   Fc1ccccc1NC(=O)C[NH+]1CCC(NC(=O)Nc2ccc(cc2)C)CC1
InChI:   InChI=1/C21H25FN4O2/c1-15-6-8-16(9-7-15)23-21(28)24-17-10-12-26(13-11-17)14-20(27)25-19-5-3-2-4-18(19)22/h2-9,17H,10-14H2,1H3,(H,25,27)(H2,23,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -4.6194  SlogP: 1.94162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380467  Sterimol/B1: 2.71558  Sterimol/B2: 3.17552  Sterimol/B3: 4.26291
  Sterimol/B4: 6.50906  Sterimol/L: 23.0041 
 
 Surface and Volume Properties
  Accessible surface: 695.712  Positive charged surface: 454.737  Negative charged surface: 240.975  Volume: 377
  Hydrophobic surface: 581.476  Hydrophilic surface: 114.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00403138
ASINEX-ZINC04909625