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ASINEX-ZINC04317884

 MMsINC code: MMs00325360
Type: Neutral
Formula: C18H23N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C18H23N5O4/c1-4-19-17-20-15-14(16(25)21-18(26)22(15)3)23(17)9-12(24)10-27-13-7-5-6-11(2)8-13/h5-8,12,24H,4,9-10H2,1-3H3,(H,19,20)(H,21,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -3.63583  SlogP: 1.62922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667438  Sterimol/B1: 2.31862  Sterimol/B2: 4.09809  Sterimol/B3: 4.14256
  Sterimol/B4: 10.3399  Sterimol/L: 18.2785 
 
 Surface and Volume Properties
  Accessible surface: 655.527  Positive charged surface: 460.362  Negative charged surface: 195.165  Volume: 349.125
  Hydrophobic surface: 453.848  Hydrophilic surface: 201.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.