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PUBCHEM-ZINC03735370

 MMsINC code: MMs03063506
Type: Ionized
Formula: C21H25N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2c(cc(c3)C)C)C1c1ccc(cc1C)C
InChI:   InChI=1/C21H24N2/c1-12-5-6-16(14(3)9-12)20-21-17(7-8-22-20)19-15(4)10-13(2)11-18(19)23-21/h5-6,9-11,20,22-23H,7-8H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.445 g/mol  logS: -5.39126  SlogP: 3.70595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122387  Sterimol/B1: 2.7383  Sterimol/B2: 3.0685  Sterimol/B3: 5.78334
  Sterimol/B4: 7.9946  Sterimol/L: 15.1504 
 
 Surface and Volume Properties
  Accessible surface: 585.013  Positive charged surface: 393.9  Negative charged surface: 185.323  Volume: 332
  Hydrophobic surface: 536.078  Hydrophilic surface: 48.935
 
 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:


MMs03063505
PUBCHEM-ZINC03735370