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PUBCHEM-ZINC05834060

 MMsINC code: MMs03406996
Type: Neutral
Formula: C18H19Cl2N3
SMILES:   Clc1cc2n(Cc3ccc(cc3)C(C)(C)C)c(nc2cc1Cl)N
InChI:   InChI=1/C18H19Cl2N3/c1-18(2,3)12-6-4-11(5-7-12)10-23-16-9-14(20)13(19)8-15(16)22-17(23)21/h4-9H,10H2,1-3H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.277 g/mol  logS: -7.27727  SlogP: 5.5375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117277  Sterimol/B1: 3.50027  Sterimol/B2: 4.26533  Sterimol/B3: 4.92484
  Sterimol/B4: 6.18054  Sterimol/L: 15.42 
 
 Surface and Volume Properties
  Accessible surface: 570.965  Positive charged surface: 291.14  Negative charged surface: 279.825  Volume: 325.75
  Hydrophobic surface: 421.615  Hydrophilic surface: 149.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.