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ASINEX-ZINC04230408

 MMsINC code: MMs00319433
Type: Tautomer
Formula: C21H26ClN5
SMILES:   Clc1ccc(cc1)C(N(Cc1ccccc1)CC)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H26ClN5/c1-5-26(15-16-9-7-6-8-10-16)19(17-11-13-18(22)14-12-17)20-23-24-25-27(20)21(2,3)4/h6-14,19H,5,15H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.927 g/mol  logS: -4.51167  SlogP: 5.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262908  Sterimol/B1: 2.45483  Sterimol/B2: 4.59971  Sterimol/B3: 7.65482
  Sterimol/B4: 8.42149  Sterimol/L: 14.4054 
 
 Surface and Volume Properties
  Accessible surface: 620.963  Positive charged surface: 321.684  Negative charged surface: 267.849  Volume: 375.75
  Hydrophobic surface: 543.51  Hydrophilic surface: 77.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00319432
ASINEX-ZINC04230408