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NCID-ZINC01673363

 MMsINC code: MMs02309273
Type: Tautomer
Formula: C18H26FN3
SMILES:   Fc1cc(NC(CCCN(CC)CC)C)c2ncccc2c1
InChI:   InChI=1/C18H26FN3/c1-4-22(5-2)11-7-8-14(3)21-17-13-16(19)12-15-9-6-10-20-18(15)17/h6,9-10,12-14,21H,4-5,7-8,11H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.425 g/mol  logS: -3.34792  SlogP: 4.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168519  Sterimol/B1: 2.49352  Sterimol/B2: 4.33216  Sterimol/B3: 6.3325
  Sterimol/B4: 6.71072  Sterimol/L: 14.328 
 
 Surface and Volume Properties
  Accessible surface: 598.475  Positive charged surface: 418.658  Negative charged surface: 174.506  Volume: 320.75
  Hydrophobic surface: 511.682  Hydrophilic surface: 86.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02309272
NCID-ZINC01673363