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PUBCHEM-ZINC05139363

 MMsINC code: MMs03211368
Type: Ionized
Formula: C21H29N2+
SMILES:   [NH+](C(CN1c2c(CCc3c1cccc3)cccc2)C)(CC)CC
InChI:   InChI=1/C21H28N2/c1-4-22(5-2)17(3)16-23-20-12-8-6-10-18(20)14-15-19-11-7-9-13-21(19)23/h6-13,17H,4-5,14-16H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.477 g/mol  logS: -4.21018  SlogP: 3.23644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215779  Sterimol/B1: 2.48832  Sterimol/B2: 5.79409  Sterimol/B3: 6.10129
  Sterimol/B4: 6.43033  Sterimol/L: 12.9804 
 
 Surface and Volume Properties
  Accessible surface: 569.131  Positive charged surface: 381.576  Negative charged surface: 187.555  Volume: 350.375
  Hydrophobic surface: 504.424  Hydrophilic surface: 64.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03211367
PUBCHEM-ZINC05139363