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PUBCHEM-ZINC02534026

 MMsINC code: MMs02896193
Type: Ionized
Formula: C22H29N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccccc1)CCCC
InChI:   InChI=1/C22H28N2/c1-2-3-9-17-13-14-21-20(16-17)19(12-7-8-15-23)22(24-21)18-10-5-4-6-11-18/h4-6,10-11,13-14,16,24H,2-3,7-9,12,15,23H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.488 g/mol  logS: -6.19508  SlogP: 4.74204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736552  Sterimol/B1: 2.95739  Sterimol/B2: 4.55663  Sterimol/B3: 5.97576
  Sterimol/B4: 7.0652  Sterimol/L: 17.7462 
 
 Surface and Volume Properties
  Accessible surface: 667.505  Positive charged surface: 490.9  Negative charged surface: 172.553  Volume: 361.25
  Hydrophobic surface: 543.523  Hydrophilic surface: 123.982
 
 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:


MMs02896192
PUBCHEM-ZINC02534026