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ENAMINE-ZINC06423712

 MMsINC code: MMs01663127
Type: Neutral
Formula: C22H23N5O2
SMILES:   O=C(NNC(=O)CCCc1c2c([nH]c1)cccc2)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C22H23N5O2/c1-27-19-11-5-4-10-18(19)24-20(27)13-22(29)26-25-21(28)12-6-7-15-14-23-17-9-3-2-8-16(15)17/h2-5,8-11,14,23H,6-7,12-13H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.22546  SlogP: 3.12654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249084  Sterimol/B1: 2.6372  Sterimol/B2: 3.67379  Sterimol/B3: 3.69767
  Sterimol/B4: 6.8878  Sterimol/L: 22.6744 
 
 Surface and Volume Properties
  Accessible surface: 708.751  Positive charged surface: 453.82  Negative charged surface: 250.752  Volume: 378.25
  Hydrophobic surface: 535.798  Hydrophilic surface: 172.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.