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ENAMINE-ZINC03307221

 MMsINC code: MMs01361884
Type: Neutral
Formula: C22H24N4O3
SMILES:   O1CCN(CC1)c1ccc(cc1)C1NC(=O)NC(=C)C1C(=O)Nc1ccccc1
InChI:   InChI=1/C22H24N4O3/c1-15-19(21(27)24-17-5-3-2-4-6-17)20(25-22(28)23-15)16-7-9-18(10-8-16)26-11-13-29-14-12-26/h2-10,19-20H,1,11-14H2,(H,24,27)(H2,23,25,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.05465  SlogP: 2.7412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111935  Sterimol/B1: 2.51938  Sterimol/B2: 2.9272  Sterimol/B3: 6.06734
  Sterimol/B4: 9.31789  Sterimol/L: 15.6892 
 
 Surface and Volume Properties
  Accessible surface: 629.161  Positive charged surface: 418.823  Negative charged surface: 210.338  Volume: 371
  Hydrophobic surface: 459.579  Hydrophilic surface: 169.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.