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ENAMINE-ZINC05638198

 MMsINC code: MMs01630654
Type: Neutral
Formula: C19H22N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)Cn2nc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C19H22N6O/c1-26-18-9-7-17(8-10-18)24-13-11-23(12-14-24)15-25-21-19(20-22-25)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.426 g/mol  logS: -3.43949  SlogP: 2.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501108  Sterimol/B1: 2.81251  Sterimol/B2: 3.00269  Sterimol/B3: 4.44934
  Sterimol/B4: 6.69801  Sterimol/L: 19.673 
 
 Surface and Volume Properties
  Accessible surface: 631.614  Positive charged surface: 423.167  Negative charged surface: 208.448  Volume: 340.25
  Hydrophobic surface: 537.807  Hydrophilic surface: 93.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.