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AURORAFEINCHEMIE-ZINC00020248

 MMsINC code: MMs00445518
Type: Tautomer
Formula: C19H23ClN2
SMILES:   Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN(C)C
InChI:   InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.189  SlogP: 4.52834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245669  Sterimol/B1: 3.20742  Sterimol/B2: 5.46213  Sterimol/B3: 5.69534
  Sterimol/B4: 7.46487  Sterimol/L: 12.9994 
 
 Surface and Volume Properties
  Accessible surface: 572.978  Positive charged surface: 376.693  Negative charged surface: 196.285  Volume: 320
  Hydrophobic surface: 566.785  Hydrophilic surface: 6.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00445517
AURORAFEINCHEMIE-ZINC00020248