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PUBCHEM-ZINC03740973

 MMsINC code: MMs03066623
Type: Ionized
Formula: C22H30N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(N(C)C)cc1)c(ccc2)CC
InChI:   InChI=1/C22H29N3/c1-4-16-8-7-10-20-19(9-5-6-15-23)22(24-21(16)20)17-11-13-18(14-12-17)25(2)3/h7-8,10-14,24H,4-6,9,15,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -4.7786  SlogP: 4.02784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985836  Sterimol/B1: 2.51  Sterimol/B2: 3.40643  Sterimol/B3: 3.86822
  Sterimol/B4: 12.6854  Sterimol/L: 15.9462 
 
 Surface and Volume Properties
  Accessible surface: 676.281  Positive charged surface: 531.887  Negative charged surface: 139.547  Volume: 372.75
  Hydrophobic surface: 563.423  Hydrophilic surface: 112.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03066622
PUBCHEM-ZINC03740973