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ENAMINE-ZINC03172100

 MMsINC code: MMs01294597
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/N1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C19H20N4O/c1-14-6-8-15(9-7-14)22-10-12-23(13-11-22)21-18-16-4-2-3-5-17(16)20-19(18)24/h2-9H,10-13H2,1H3,(H,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -4.25287  SlogP: 2.47342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542488  Sterimol/B1: 3.14831  Sterimol/B2: 3.65835  Sterimol/B3: 4.07336
  Sterimol/B4: 5.41796  Sterimol/L: 17.5652 
 
 Surface and Volume Properties
  Accessible surface: 567.849  Positive charged surface: 365.146  Negative charged surface: 202.703  Volume: 313.25
  Hydrophobic surface: 455.001  Hydrophilic surface: 112.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.