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PUBCHEM-ZINC06270008

 MMsINC code: MMs03650643
Type: Ionized
Formula: C21H22N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cc3c(nc1)cccc3)cccc2
InChI:   InChI=1/C21H21N3/c22-12-6-5-9-18-17-8-2-4-11-20(17)24-21(18)16-13-15-7-1-3-10-19(15)23-14-16/h1-4,7-8,10-11,13-14,24H,5-6,9,12,22H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.428 g/mol  logS: -4.76404  SlogP: 3.94767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116577  Sterimol/B1: 2.77108  Sterimol/B2: 2.94321  Sterimol/B3: 5.27303
  Sterimol/B4: 8.96472  Sterimol/L: 16.0213 
 
 Surface and Volume Properties
  Accessible surface: 605.227  Positive charged surface: 412.259  Negative charged surface: 184.968  Volume: 331.75
  Hydrophobic surface: 479.738  Hydrophilic surface: 125.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03650642
PUBCHEM-ZINC06270008