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PUBCHEM-ZINC01996733

 MMsINC code: MMs02839631
Type: Ionized
Formula: C20H25N2+
SMILES:   [NH+]1(CC(CCC1)Cn1c2c(c3c1cccc3)cccc2)CC
InChI:   InChI=1/C20H24N2/c1-2-21-13-7-8-16(14-21)15-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,16H,2,7-8,13-15H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -4.24489  SlogP: 3.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862078  Sterimol/B1: 3.40769  Sterimol/B2: 3.94364  Sterimol/B3: 5.34706
  Sterimol/B4: 6.43003  Sterimol/L: 15.1819 
 
 Surface and Volume Properties
  Accessible surface: 557.798  Positive charged surface: 376.308  Negative charged surface: 170.529  Volume: 320.375
  Hydrophobic surface: 514.685  Hydrophilic surface: 43.113
 
 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:


MMs02839630
PUBCHEM-ZINC01996733