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ENAMINE-ZINC03360628

 MMsINC code: MMs01395669
Type: Neutral
Formula: C22H31N5O4
SMILES:   O1CCN(CC1)C=1C(=O)N(CC(=O)NC(C)c2ccccc2)C(=O)N(CCCC)C=1N
InChI:   InChI=1/C22H31N5O4/c1-3-4-10-26-20(23)19(25-11-13-31-14-12-25)21(29)27(22(26)30)15-18(28)24-16(2)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15,23H2,1-2H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -3.81399  SlogP: 1.4836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783732  Sterimol/B1: 2.39038  Sterimol/B2: 3.1249  Sterimol/B3: 4.49853
  Sterimol/B4: 11.9858  Sterimol/L: 17.6548 
 
 Surface and Volume Properties
  Accessible surface: 740.222  Positive charged surface: 536.393  Negative charged surface: 203.829  Volume: 417
  Hydrophobic surface: 562.66  Hydrophilic surface: 177.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.