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ASINEX-ZINC04850421

 MMsINC code: MMs00381787
Type: Neutral
Formula: C21H30N6O3
SMILES:   O=C1Nc2c(C=C1CN(C(C)c1nnnn1CCOC)CCCO)cc(cc2C)C
InChI:   InChI=1/C21H30N6O3/c1-14-10-15(2)19-17(11-14)12-18(21(29)22-19)13-26(6-5-8-28)16(3)20-23-24-25-27(20)7-9-30-4/h10-12,16,28H,5-9,13H2,1-4H3,(H,22,29)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -2.67045  SlogP: 2.07934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580838  Sterimol/B1: 2.40211  Sterimol/B2: 4.1314  Sterimol/B3: 4.9156
  Sterimol/B4: 9.22911  Sterimol/L: 19.1029 
 
 Surface and Volume Properties
  Accessible surface: 696.359  Positive charged surface: 467.307  Negative charged surface: 196.276  Volume: 403
  Hydrophobic surface: 539.015  Hydrophilic surface: 157.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs00381788
ASINEX-ZINC04850421