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AURORAFEINCHEMIE-ZINC04072746

 MMsINC code: MMs00466164
Type: Neutral
Formula: C18H23N4+
SMILES:   [NH+]1(CCN(\N=C\c2ncccc2)CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C18H22N4/c1-16-5-7-17(8-6-16)15-21-10-12-22(13-11-21)20-14-18-4-2-3-9-19-18/h2-9,14H,10-13,15H2,1H3/p+1/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -2.41757  SlogP: 1.39102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803225  Sterimol/B1: 2.72595  Sterimol/B2: 2.80185  Sterimol/B3: 4.71982
  Sterimol/B4: 6.75819  Sterimol/L: 17.8368 
 
 Surface and Volume Properties
  Accessible surface: 598.014  Positive charged surface: 443.995  Negative charged surface: 154.019  Volume: 316.5
  Hydrophobic surface: 543.813  Hydrophilic surface: 54.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00466165
AURORAFEINCHEMIE-ZINC04072746