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ASINEX-ZINC04386243

 MMsINC code: MMs00330914
Type: Neutral
Formula: C21H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NC(CC)C)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C21H29N5O4/c1-6-14(3)22-20-23-18-17(19(28)25(5)21(29)24(18)4)26(20)11-15(27)12-30-16-9-7-13(2)8-10-16/h7-10,14-15,27H,6,11-12H2,1-5H3,(H,22,23)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.05882  SlogP: 2.75002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747238  Sterimol/B1: 1.969  Sterimol/B2: 2.41603  Sterimol/B3: 5.9956
  Sterimol/B4: 11.4079  Sterimol/L: 18.6857 
 
 Surface and Volume Properties
  Accessible surface: 728.604  Positive charged surface: 525.817  Negative charged surface: 202.787  Volume: 404.5
  Hydrophobic surface: 575.202  Hydrophilic surface: 153.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.