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IBS-ZINC02121859

 MMsINC code: MMs01790369
Type: Neutral
Formula: C24H21N5O
SMILES:   O=C(NCCCn1ccnc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1
InChI:   InChI=1/C24H21N5O/c30-24(26-11-6-13-29-14-12-25-16-29)21-15-19-18-9-4-5-10-20(18)27-23(19)22(28-21)17-7-2-1-3-8-17/h1-5,7-10,12,14-16,27H,6,11,13H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -5.45189  SlogP: 4.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224243  Sterimol/B1: 2.56419  Sterimol/B2: 3.47834  Sterimol/B3: 3.73936
  Sterimol/B4: 10.5128  Sterimol/L: 20.1333 
 
 Surface and Volume Properties
  Accessible surface: 703.134  Positive charged surface: 429.799  Negative charged surface: 257.221  Volume: 387
  Hydrophobic surface: 596.678  Hydrophilic surface: 106.456
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.