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IBS-ZINC04028819

 MMsINC code: MMs01875644
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC1CCCCC1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1
InChI:   InChI=1/C24H23N3O/c28-24(25-17-11-5-2-6-12-17)21-15-19-18-13-7-8-14-20(18)26-23(19)22(27-21)16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,26H,2,5-6,11-12H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.42869  SlogP: 5.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356817  Sterimol/B1: 2.54287  Sterimol/B2: 3.35029  Sterimol/B3: 3.54523
  Sterimol/B4: 11.3874  Sterimol/L: 17.9507 
 
 Surface and Volume Properties
  Accessible surface: 656.197  Positive charged surface: 391.806  Negative charged surface: 248.277  Volume: 367.5
  Hydrophobic surface: 595.751  Hydrophilic surface: 60.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.