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IFLAB-ZINC04247768

 MMsINC code: MMs02028686
Type: Neutral
Formula: C20H24N3+
SMILES:   [NH+]1(CCCCC1)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C20H23N3/c1-15-19(17-7-3-4-8-18(17)22-15)20(16-9-11-21-12-10-16)23-13-5-2-6-14-23/h3-4,7-12,20,22H,2,5-6,13-14H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -3.09914  SlogP: 3.12502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427899  Sterimol/B1: 2.19462  Sterimol/B2: 5.45444  Sterimol/B3: 6.0839
  Sterimol/B4: 8.05527  Sterimol/L: 12.7126 
 
 Surface and Volume Properties
  Accessible surface: 550.582  Positive charged surface: 403.833  Negative charged surface: 146.188  Volume: 327.875
  Hydrophobic surface: 497.628  Hydrophilic surface: 52.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02028687
IFLAB-ZINC04247768