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PUBCHEM-ZINC02011257

 MMsINC code: MMs02849347
Type: Ionized
Formula: C21H30N2+2
SMILES:   [NH+](CCC[NH+]1Cc2c(CCc3c(C1)cccc3)cccc2)(C)C
InChI:   InChI=1/C21H28N2/c1-22(2)14-7-15-23-16-20-10-5-3-8-18(20)12-13-19-9-4-6-11-21(19)17-23/h3-6,8-11H,7,12-17H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -3.92091  SlogP: 1.43764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663738  Sterimol/B1: 2.34971  Sterimol/B2: 4.36254  Sterimol/B3: 4.50482
  Sterimol/B4: 8.60313  Sterimol/L: 15.514 
 
 Surface and Volume Properties
  Accessible surface: 588.536  Positive charged surface: 447.771  Negative charged surface: 140.765  Volume: 350
  Hydrophobic surface: 512.877  Hydrophilic surface: 75.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02849346
PUBCHEM-ZINC02011257