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ENAMINE-ZINC06789443

 MMsINC code: MMs01698855
Type: Neutral
Formula: C22H25N5O4
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1C(=O)CN(CC(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C22H25N5O4/c1-3-11-27-20(23)19(21(30)25-22(27)31)17(28)12-26(2)13-18(29)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,3,11-13,23H2,1-2H3,(H,24,29)(H,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.473 g/mol  logS: -4.9953  SlogP: 1.4113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225606  Sterimol/B1: 2.74221  Sterimol/B2: 3.65298  Sterimol/B3: 3.99699
  Sterimol/B4: 6.09592  Sterimol/L: 22.3963 
 
 Surface and Volume Properties
  Accessible surface: 701.996  Positive charged surface: 459.786  Negative charged surface: 231.359  Volume: 393
  Hydrophobic surface: 488.207  Hydrophilic surface: 213.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.