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CHEMDIV-ZINC06782446

 MMsINC code: MMs01022425
Type: Ionized
Formula: C21H26FN4O2+
SMILES:   Fc1cc2N(CC(=O)NCCC[NH+]3CCCCC3)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C21H25FN4O2/c22-16-7-8-17-19(14-16)26(21(28)18-6-4-13-25(17)18)15-20(27)23-9-5-12-24-10-2-1-3-11-24/h4,6-8,13-14H,1-3,5,9-12,15H2,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -3.21436  SlogP: 1.1517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04168  Sterimol/B1: 2.43016  Sterimol/B2: 2.96836  Sterimol/B3: 4.32272
  Sterimol/B4: 9.05763  Sterimol/L: 18.7881 
 
 Surface and Volume Properties
  Accessible surface: 660.293  Positive charged surface: 437.254  Negative charged surface: 223.04  Volume: 372.125
  Hydrophobic surface: 546.368  Hydrophilic surface: 113.925
 
 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:


MMs01022424
CHEMDIV-ZINC06782446