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ENAMINE-ZINC06842922

 MMsINC code: MMs01703500
Type: Neutral
Formula: C20H22N6O2
SMILES:   O=C1N(Cc2nnnn2CCCC)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H22N6O2/c1-3-4-12-26-17(22-23-24-26)13-25-18(27)20(2,21-19(25)28)16-11-7-9-14-8-5-6-10-15(14)16/h5-11H,3-4,12-13H2,1-2H3,(H,21,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.436 g/mol  logS: -4.49599  SlogP: 3.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129786  Sterimol/B1: 4.0258  Sterimol/B2: 4.41091  Sterimol/B3: 4.86604
  Sterimol/B4: 4.86873  Sterimol/L: 17.3995 
 
 Surface and Volume Properties
  Accessible surface: 613.734  Positive charged surface: 347.032  Negative charged surface: 224.01  Volume: 353.875
  Hydrophobic surface: 464.779  Hydrophilic surface: 148.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.