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ENAMINE-ZINC04901450

 MMsINC code: MMs01563216
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(CC)c1ccccc1N1CCN(CC1)C(=O)C1=NN(C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H24N4O3/c1-3-29-19-11-7-6-10-18(19)25-12-14-26(15-13-25)22(28)20-16-8-4-5-9-17(16)21(27)24(2)23-20/h4-11H,3,12-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.40022  SlogP: 2.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101091  Sterimol/B1: 3.03007  Sterimol/B2: 4.08812  Sterimol/B3: 4.27588
  Sterimol/B4: 8.08447  Sterimol/L: 16.6757 
 
 Surface and Volume Properties
  Accessible surface: 674.569  Positive charged surface: 471.125  Negative charged surface: 203.444  Volume: 378.125
  Hydrophobic surface: 565.164  Hydrophilic surface: 109.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.