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ASINEX-ZINC04370903

 MMsINC code: MMs00327752
Type: Neutral
Formula: C22H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCCC1)N(C)C(=O)NC2=O)c1cc(ccc1)CC
InChI:   InChI=1/C22H29N5O4/c1-3-15-8-7-9-17(12-15)31-14-16(28)13-27-18-19(25(2)22(30)24-20(18)29)23-21(27)26-10-5-4-6-11-26/h7-9,12,16,28H,3-6,10-11,13-14H2,1-2H3,(H,24,29,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -4.70894  SlogP: 2.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873345  Sterimol/B1: 2.20945  Sterimol/B2: 6.19334  Sterimol/B3: 6.24603
  Sterimol/B4: 6.9429  Sterimol/L: 18.574 
 
 Surface and Volume Properties
  Accessible surface: 718.419  Positive charged surface: 525.005  Negative charged surface: 193.414  Volume: 407.625
  Hydrophobic surface: 528.017  Hydrophilic surface: 190.402
 
 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.