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IBS-ZINC02247565

 MMsINC code: MMs01814587
Type: Neutral
Formula: C23H23N5O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(-c2ccccc2C)c1N)cccc3
InChI:   InChI=1/C23H23N5O/c1-14-8-2-7-13-18(14)28-21(24)19(23(29)25-15-9-3-4-10-15)20-22(28)27-17-12-6-5-11-16(17)26-20/h2,5-8,11-13,15H,3-4,9-10,24H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -5.66493  SlogP: 4.13672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102072  Sterimol/B1: 2.16307  Sterimol/B2: 3.56723  Sterimol/B3: 6.54701
  Sterimol/B4: 9.28302  Sterimol/L: 16.1181 
 
 Surface and Volume Properties
  Accessible surface: 669.202  Positive charged surface: 423.92  Negative charged surface: 245.282  Volume: 377.875
  Hydrophobic surface: 554.862  Hydrophilic surface: 114.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.