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ASINEX-ZINC04415960

 MMsINC code: MMs00334974
Type: Neutral
Formula: C20H28N4O2
SMILES:   o1cccc1CCC(NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C)C
InChI:   InChI=1/C20H28N4O2/c1-14(8-9-18-7-5-11-26-18)21-19(25)17-6-4-10-24(13-17)20-22-15(2)12-16(3)23-20/h5,7,11-12,14,17H,4,6,8-10,13H2,1-3H3,(H,21,25)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.03502  SlogP: 3.04031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552506  Sterimol/B1: 2.57063  Sterimol/B2: 2.75681  Sterimol/B3: 4.13082
  Sterimol/B4: 9.56152  Sterimol/L: 15.9167 
 
 Surface and Volume Properties
  Accessible surface: 654.892  Positive charged surface: 442.95  Negative charged surface: 211.942  Volume: 363.5
  Hydrophobic surface: 571.13  Hydrophilic surface: 83.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.