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AURORAFEINCHEMIE-ZINC06258086

 MMsINC code: MMs00476808
Type: Tautomer
Formula: C17H19N3
SMILES:   [nH]1c2c(cccc2)c(CCCCN)c1-c1ccncc1
InChI:   InChI=1/C17H19N3/c18-10-4-3-6-15-14-5-1-2-7-16(14)20-17(15)13-8-11-19-12-9-13/h1-2,5,7-9,11-12,20H,3-4,6,10,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -2.94175  SlogP: 3.51127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119967  Sterimol/B1: 2.52066  Sterimol/B2: 3.31766  Sterimol/B3: 3.56208
  Sterimol/B4: 9.05291  Sterimol/L: 13.9247 
 
 Surface and Volume Properties
  Accessible surface: 531.338  Positive charged surface: 378.483  Negative charged surface: 148.136  Volume: 279.625
  Hydrophobic surface: 425.64  Hydrophilic surface: 105.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00476807
AURORAFEINCHEMIE-ZINC06258086