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PUBCHEM-ZINC05162684

 MMsINC code: MMs03218193
Type: Ionized
Formula: C17H21N2+
SMILES:   [NH3+]CCCN1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -3.22379  SlogP: 2.55524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291547  Sterimol/B1: 2.19445  Sterimol/B2: 3.65897  Sterimol/B3: 4.3951
  Sterimol/B4: 9.19337  Sterimol/L: 12.2644 
 
 Surface and Volume Properties
  Accessible surface: 502.647  Positive charged surface: 356.277  Negative charged surface: 146.37  Volume: 275.75
  Hydrophobic surface: 419.566  Hydrophilic surface: 83.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03218192
PUBCHEM-ZINC05162684