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ASINEX-ZINC04967624

 MMsINC code: MMs00416479
Type: Neutral
Formula: C20H26N4O2
SMILES:   O(C)c1ccc(cc1NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C)C
InChI:   InChI=1/C20H26N4O2/c1-13-7-8-18(26-4)17(10-13)23-19(25)16-6-5-9-24(12-16)20-21-14(2)11-15(3)22-20/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -4.27326  SlogP: 3.26556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13165  Sterimol/B1: 2.13323  Sterimol/B2: 4.82786  Sterimol/B3: 6.42453
  Sterimol/B4: 7.63215  Sterimol/L: 17.1068 
 
 Surface and Volume Properties
  Accessible surface: 663.824  Positive charged surface: 493.222  Negative charged surface: 170.602  Volume: 355.5
  Hydrophobic surface: 605.549  Hydrophilic surface: 58.275
 
 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.