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PUBCHEM-ZINC06204308

 MMsINC code: MMs03611916
Type: Ionized
Formula: C21H28N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccncc1)CCCC
InChI:   InChI=1/C21H27N3/c1-2-3-6-16-8-9-20-19(15-16)18(7-4-5-12-22)21(24-20)17-10-13-23-14-11-17/h8-11,13-15,24H,2-7,12,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -4.93694  SlogP: 4.13704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749583  Sterimol/B1: 2.90726  Sterimol/B2: 4.50517  Sterimol/B3: 5.38214
  Sterimol/B4: 7.33023  Sterimol/L: 16.8592 
 
 Surface and Volume Properties
  Accessible surface: 656.965  Positive charged surface: 514.21  Negative charged surface: 138.173  Volume: 354.375
  Hydrophobic surface: 515.435  Hydrophilic surface: 141.53
 
 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:


MMs03611915
PUBCHEM-ZINC06204308