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CHEMDIV-ZINC04884737

 MMsINC code: MMs00960977
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1ccccc1-c1nn2c(N=C(C)C(CCC(=O)NCc3ncccc3)=C2C)c1
InChI:   InChI=1/C24H25N5O2/c1-16-19(11-12-24(30)26-15-18-8-6-7-13-25-18)17(2)29-23(27-16)14-21(28-29)20-9-4-5-10-22(20)31-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -4.271  SlogP: 4.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549517  Sterimol/B1: 2.46848  Sterimol/B2: 4.08037  Sterimol/B3: 4.31669
  Sterimol/B4: 8.91341  Sterimol/L: 21.4832 
 
 Surface and Volume Properties
  Accessible surface: 736.317  Positive charged surface: 476.865  Negative charged surface: 259.453  Volume: 405.375
  Hydrophobic surface: 636.093  Hydrophilic surface: 100.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.