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ENAMINE-ZINC03343091

 MMsINC code: MMs01384361
Type: Neutral
Formula: C21H19N5O4
SMILES:   O=C1N(CC(=O)NNC(=O)c2n[nH]c(c2)-c2ccccc2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C21H19N5O4/c27-16(10-26-20(29)17-12-6-7-13(8-12)18(17)21(26)30)24-25-19(28)15-9-14(22-23-15)11-4-2-1-3-5-11/h1-7,9,12-13,17-18H,8,10H2,(H,22,23)(H,24,27)(H,25,28)/t12-,13+,17+,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.414 g/mol  logS: -3.74701  SlogP: 0.6448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218429  Sterimol/B1: 3.59205  Sterimol/B2: 3.9865  Sterimol/B3: 4.00475
  Sterimol/B4: 5.09751  Sterimol/L: 21.1716 
 
 Surface and Volume Properties
  Accessible surface: 670.479  Positive charged surface: 383.24  Negative charged surface: 287.24  Volume: 360.875
  Hydrophobic surface: 399.262  Hydrophilic surface: 271.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.