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ASINEX-ZINC04849666

 MMsINC code: MMs00380098
Type: Neutral
Formula: C22H34N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CCC)c2nnnn2C2CCCCC2)cc1
InChI:   InChI=1/C22H34N6O/c1-3-7-21(22-23-24-25-28(22)19-8-5-4-6-9-19)27-16-14-26(15-17-27)18-10-12-20(29-2)13-11-18/h10-13,19,21H,3-9,14-17H2,1-2H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -3.36905  SlogP: 4.0413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625845  Sterimol/B1: 1.969  Sterimol/B2: 2.46147  Sterimol/B3: 6.05352
  Sterimol/B4: 10.2134  Sterimol/L: 19.8877 
 
 Surface and Volume Properties
  Accessible surface: 690.05  Positive charged surface: 499.322  Negative charged surface: 157.518  Volume: 406
  Hydrophobic surface: 620.492  Hydrophilic surface: 69.558
 
 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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Ions/Tautomers related molecules


MMs00380099
ASINEX-ZINC04849666