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ASINEX-ZINC04862011

 MMsINC code: MMs00388708
Type: Tautomer
Formula: C20H32N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCN(CC1)CC)c1ccc(cc1)C
InChI:   InChI=1/C20H32N6/c1-6-20(4,5)26-19(21-22-23-26)18(17-10-8-16(3)9-11-17)25-14-12-24(7-2)13-15-25/h8-11,18H,6-7,12-15H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.518 g/mol  logS: -2.7319  SlogP: 3.26052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147811  Sterimol/B1: 3.40472  Sterimol/B2: 3.62574  Sterimol/B3: 5.26746
  Sterimol/B4: 8.53214  Sterimol/L: 16.8665 
 
 Surface and Volume Properties
  Accessible surface: 616.507  Positive charged surface: 423.734  Negative charged surface: 159.14  Volume: 370.625
  Hydrophobic surface: 521.77  Hydrophilic surface: 94.737
 
 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:


MMs00388707
ASINEX-ZINC04862011