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CHEMBRIDGE-ZINC04677157

 MMsINC code: MMs00776064
Type: Ionized
Formula: C18H24N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)Cc1ccccc1C
InChI:   InChI=1/C18H23N3/c1-16-6-2-3-7-17(16)14-20-10-12-21(13-11-20)15-18-8-4-5-9-19-18/h2-9H,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -2.41527  SlogP: 1.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958828  Sterimol/B1: 2.54084  Sterimol/B2: 3.17232  Sterimol/B3: 4.88474
  Sterimol/B4: 6.42706  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 557.897  Positive charged surface: 407.047  Negative charged surface: 150.85  Volume: 309
  Hydrophobic surface: 520.765  Hydrophilic surface: 37.132
 
 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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Parent related molecule:


MMs00776062
CHEMBRIDGE-ZINC04677157