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NCID-ZINC01663057

 MMsINC code: MMs02299621
Type: Tautomer
Formula: C18H19ClN2
SMILES:   Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(N)c2cc1
InChI:   InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.817 g/mol  logS: -4.64232  SlogP: 4.85647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207186  Sterimol/B1: 2.35328  Sterimol/B2: 2.65161  Sterimol/B3: 5.42779
  Sterimol/B4: 6.31465  Sterimol/L: 14.7797 
 
 Surface and Volume Properties
  Accessible surface: 514.499  Positive charged surface: 313.892  Negative charged surface: 194.733  Volume: 289.875
  Hydrophobic surface: 430.51  Hydrophilic surface: 83.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02299620
NCID-ZINC01663057