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NCID-ZINC01706627

 MMsINC code: MMs02335090
Type: Tautomer
Formula: C18H24ClN3
SMILES:   Clc1cc2nccc(NC(\C=C\CN(CC)CC)C)c2cc1
InChI:   InChI=1/C18H24ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h6-11,13-14H,4-5,12H2,1-3H3,(H,20,21)/b7-6+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.864 g/mol  logS: -3.88951  SlogP: 4.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720684  Sterimol/B1: 2.3394  Sterimol/B2: 2.57003  Sterimol/B3: 5.19643
  Sterimol/B4: 6.52183  Sterimol/L: 17.7334 
 
 Surface and Volume Properties
  Accessible surface: 610.812  Positive charged surface: 384.597  Negative charged surface: 220.967  Volume: 327.25
  Hydrophobic surface: 499.249  Hydrophilic surface: 111.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02335089
NCID-ZINC01706627