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PUBCHEM-ZINC06420755

 MMsINC code: MMs03722717
Type: Ionized
Formula: C21H23N4+
SMILES:   [NH2+](Cc1cn[nH]c1-c1ccc(cc1)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N4/c1-15-6-8-16(9-7-15)21-18(14-24-25-21)12-22-11-10-17-13-23-20-5-3-2-4-19(17)20/h2-9,13-14,22-23H,10-12H2,1H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -4.5254  SlogP: 3.43889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859186  Sterimol/B1: 2.30016  Sterimol/B2: 3.37643  Sterimol/B3: 4.02811
  Sterimol/B4: 9.71993  Sterimol/L: 15.7698 
 
 Surface and Volume Properties
  Accessible surface: 606.513  Positive charged surface: 403.725  Negative charged surface: 197.41  Volume: 344.875
  Hydrophobic surface: 476.339  Hydrophilic surface: 130.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs03722716
PUBCHEM-ZINC06420755