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PUBCHEM-ZINC00241902

 MMsINC code: MMs02644849
Type: Ionized
Formula: C20H24N3+
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C20H23N3/c1-22(2)16-9-7-15(8-10-16)13-23-12-11-18-17-5-3-4-6-19(17)21-20(18)14-23/h3-10,21H,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -3.55394  SlogP: 2.90787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769242  Sterimol/B1: 2.17845  Sterimol/B2: 4.08942  Sterimol/B3: 5.71494
  Sterimol/B4: 5.89865  Sterimol/L: 17.5771 
 
 Surface and Volume Properties
  Accessible surface: 588.793  Positive charged surface: 440.792  Negative charged surface: 142.707  Volume: 329.625
  Hydrophobic surface: 540.803  Hydrophilic surface: 47.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02644848
PUBCHEM-ZINC00241902