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PUBCHEM-ZINC03689113

 MMsINC code: MMs03042877
Type: Ionized
Formula: C22H29N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccccc1)c(ccc2)C(CC)C
InChI:   InChI=1/C22H28N2/c1-3-16(2)18-13-9-14-20-19(12-7-8-15-23)21(24-22(18)20)17-10-5-4-6-11-17/h4-6,9-11,13-14,16,24H,3,7-8,12,15,23H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.488 g/mol  logS: -5.88163  SlogP: 4.91297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852928  Sterimol/B1: 3.4437  Sterimol/B2: 4.36452  Sterimol/B3: 6.41761
  Sterimol/B4: 6.47225  Sterimol/L: 16.9745 
 
 Surface and Volume Properties
  Accessible surface: 658.36  Positive charged surface: 475.02  Negative charged surface: 178.103  Volume: 360.875
  Hydrophobic surface: 525.342  Hydrophilic surface: 133.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03042876
PUBCHEM-ZINC03689113