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AURORAFEINCHEMIE-ZINC02020083

 MMsINC code: MMs00449291
Type: Ionized
Formula: C19H24N3O+
SMILES:   O(CCC[NH+](C)C)c1nn(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.76642  SlogP: 2.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646155  Sterimol/B1: 3.20542  Sterimol/B2: 4.19766  Sterimol/B3: 4.65215
  Sterimol/B4: 7.61962  Sterimol/L: 16.7887 
 
 Surface and Volume Properties
  Accessible surface: 625.068  Positive charged surface: 449.133  Negative charged surface: 169.437  Volume: 330.125
  Hydrophobic surface: 536.459  Hydrophilic surface: 88.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00449290
AURORAFEINCHEMIE-ZINC02020083