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ENAMINE-ZINC06409253

 MMsINC code: MMs01662962
Type: Neutral
Formula: C22H24N4O3
SMILES:   O1CCN(CC1)C1=Nc2c(N(CC(=O)NC(C)c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C22H24N4O3/c1-16(17-7-3-2-4-8-17)23-20(27)15-26-19-10-6-5-9-18(19)24-21(22(26)28)25-11-13-29-14-12-25/h2-10,16H,11-15H2,1H3,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.37985  SlogP: 2.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634095  Sterimol/B1: 3.03112  Sterimol/B2: 3.21734  Sterimol/B3: 4.49025
  Sterimol/B4: 9.43502  Sterimol/L: 18.7084 
 
 Surface and Volume Properties
  Accessible surface: 668.701  Positive charged surface: 454.128  Negative charged surface: 214.573  Volume: 376.25
  Hydrophobic surface: 559.951  Hydrophilic surface: 108.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.