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ASINEX-ZINC04850354

 MMsINC code: MMs00381677
Type: Tautomer
Formula: C18H27ClN6
SMILES:   Clc1cc(N2CCN(CC2)Cc2nnnn2C(CC)(C)C)c(cc1)C
InChI:   InChI=1/C18H27ClN6/c1-5-18(3,4)25-17(20-21-22-25)13-23-8-10-24(11-9-23)16-12-15(19)7-6-14(16)2/h6-7,12H,5,8-11,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.909 g/mol  logS: -2.88149  SlogP: 3.68012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089869  Sterimol/B1: 3.21817  Sterimol/B2: 4.14486  Sterimol/B3: 5.00221
  Sterimol/B4: 6.32142  Sterimol/L: 16.2713 
 
 Surface and Volume Properties
  Accessible surface: 603.174  Positive charged surface: 351.473  Negative charged surface: 217.451  Volume: 357.75
  Hydrophobic surface: 509.722  Hydrophilic surface: 93.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00381676
ASINEX-ZINC04850354