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NCID-ZINC01608676

 MMsINC code: MMs02260102
Type: Tautomer
Formula: C14H19Cl2N3
SMILES:   ClCCN(Cc1[nH]c2cc(C)c(cc2n1)C)CCCl
InChI:   InChI=1/C14H19Cl2N3/c1-10-7-12-13(8-11(10)2)18-14(17-12)9-19(5-3-15)6-4-16/h7-8H,3-6,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.233 g/mol  logS: -3.98625  SlogP: 3.72574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661147  Sterimol/B1: 2.80468  Sterimol/B2: 2.81638  Sterimol/B3: 4.38932
  Sterimol/B4: 7.1174  Sterimol/L: 15.523 
 
 Surface and Volume Properties
  Accessible surface: 550.108  Positive charged surface: 302.168  Negative charged surface: 247.94  Volume: 283.625
  Hydrophobic surface: 362.624  Hydrophilic surface: 187.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02260101
NCID-ZINC01608676