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ASINEX-ZINC04862026

 MMsINC code: MMs00388737
Type: Tautomer
Formula: C20H29FN6
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)CC=C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H29FN6/c1-5-11-25-12-14-26(15-13-25)18(16-7-9-17(21)10-8-16)19-22-23-24-27(19)20(3,4)6-2/h5,7-10,18H,1,6,11-15H2,2-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -2.72198  SlogP: 3.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132804  Sterimol/B1: 2.20491  Sterimol/B2: 2.73213  Sterimol/B3: 5.83181
  Sterimol/B4: 10.8032  Sterimol/L: 15.0775 
 
 Surface and Volume Properties
  Accessible surface: 619.641  Positive charged surface: 377.497  Negative charged surface: 209.322  Volume: 370.875
  Hydrophobic surface: 491.529  Hydrophilic surface: 128.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00388736
ASINEX-ZINC04862026