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IBS-ZINC04039812

 MMsINC code: MMs01876670
Type: Tautomer
Formula: C23H25N5O3
SMILES:   O=C1/C(=C(/O)\c2n3c(nc2C)C(=CC=C3)C)/C(N(CCN(C)C)C1=O)c1ccnc
c1
InChI:   InChI=1/C23H25N5O3/c1-14-6-5-11-27-18(15(2)25-22(14)27)20(29)17-19(16-7-9-24-10-8-16)28(13-12-26(3)4)23(31)21(17)30/h5-11,19,29H,12-13H2,1-4H3/b20-17-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -2.21645  SlogP: 2.55292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204487  Sterimol/B1: 2.55146  Sterimol/B2: 2.88594  Sterimol/B3: 5.86972
  Sterimol/B4: 7.77117  Sterimol/L: 15.2626 
 
 Surface and Volume Properties
  Accessible surface: 629.636  Positive charged surface: 440.521  Negative charged surface: 189.114  Volume: 399.625
  Hydrophobic surface: 489.7  Hydrophilic surface: 139.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01876669
IBS-ZINC04039812