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ASINEX-ZINC04967850

 MMsINC code: MMs00416727
Type: Neutral
Formula: C22H30N4O2
SMILES:   O(CCCC)c1ccc(NC(=O)C2CCCN(C2)c2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C22H30N4O2/c1-4-5-13-28-20-10-8-19(9-11-20)25-21(27)18-7-6-12-26(15-18)22-23-16(2)14-17(3)24-22/h8-11,14,18H,4-7,12-13,15H2,1-3H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.84354  SlogP: 4.12744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284214  Sterimol/B1: 3.78175  Sterimol/B2: 3.89242  Sterimol/B3: 4.83431
  Sterimol/B4: 6.65575  Sterimol/L: 22.5714 
 
 Surface and Volume Properties
  Accessible surface: 735.512  Positive charged surface: 534.62  Negative charged surface: 200.892  Volume: 391.125
  Hydrophobic surface: 647.186  Hydrophilic surface: 88.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.