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PUBCHEM-ZINC03737929

 MMsINC code: MMs03065006
Type: Ionized
Formula: C21H26N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2c(cc(c3)C)C)C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H25N3/c1-13-11-14(2)19-17-9-10-22-20(21(17)23-18(19)12-13)15-5-7-16(8-6-15)24(3)4/h5-8,11-12,20,22-23H,9-10H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -4.37083  SlogP: 3.15511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829695  Sterimol/B1: 2.07992  Sterimol/B2: 3.41289  Sterimol/B3: 4.49761
  Sterimol/B4: 9.74557  Sterimol/L: 16.2715 
 
 Surface and Volume Properties
  Accessible surface: 608.952  Positive charged surface: 462.51  Negative charged surface: 141.271  Volume: 344.875
  Hydrophobic surface: 554.233  Hydrophilic surface: 54.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03065005
PUBCHEM-ZINC03737929