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COMGENEX-ZINC06690246

 MMsINC code: MMs01185530
Type: Tautomer
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)CN(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-12(2)22-15-7-6-13(18(24)25)10-14(15)20-16(22)8-9-19-17(23)11-21(3)4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,19,23)(H,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -2.46149  SlogP: 2.02127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051951  Sterimol/B1: 2.17111  Sterimol/B2: 3.55215  Sterimol/B3: 3.83768
  Sterimol/B4: 10.0907  Sterimol/L: 19.0257 
 
 Surface and Volume Properties
  Accessible surface: 641.849  Positive charged surface: 469.663  Negative charged surface: 172.186  Volume: 344
  Hydrophobic surface: 433.888  Hydrophilic surface: 207.961
 
 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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Parent related molecule:


MMs01185529
COMGENEX-ZINC06690246