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IFLAB-ZINC04315381

 MMsINC code: MMs02039540
Type: Tautomer
Formula: C19H20ClN3
SMILES:   Clc1ccccc1CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20ClN3/c20-16-8-2-1-6-14(16)12-23-11-5-7-15(13-23)19-21-17-9-3-4-10-18(17)22-19/h1-4,6,8-10,15H,5,7,11-13H2,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.843 g/mol  logS: -4.49845  SlogP: 4.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591171  Sterimol/B1: 2.91496  Sterimol/B2: 4.31049  Sterimol/B3: 4.32215
  Sterimol/B4: 5.01224  Sterimol/L: 17.8725 
 
 Surface and Volume Properties
  Accessible surface: 578.875  Positive charged surface: 347.124  Negative charged surface: 231.75  Volume: 316.125
  Hydrophobic surface: 533.92  Hydrophilic surface: 44.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs02039539
IFLAB-ZINC04315381