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ASINEX-ZINC04386237

 MMsINC code: MMs00330908
Type: Neutral
Formula: C19H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C19H25N5O4/c1-5-20-18-21-16-15(17(26)23(4)19(27)22(16)3)24(18)10-13(25)11-28-14-8-6-12(2)7-9-14/h6-9,13,25H,5,10-11H2,1-4H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -3.52984  SlogP: 1.97142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462203  Sterimol/B1: 2.38101  Sterimol/B2: 3.28788  Sterimol/B3: 4.32127
  Sterimol/B4: 11.3593  Sterimol/L: 18.7324 
 
 Surface and Volume Properties
  Accessible surface: 683.539  Positive charged surface: 506.538  Negative charged surface: 177.001  Volume: 365.75
  Hydrophobic surface: 529.817  Hydrophilic surface: 153.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.