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IBS-ZINC02221928

 MMsINC code: MMs01807362
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C24H27N5O2/c1-3-30-17-9-10-19-18(15-17)22-23(27-19)24(26-16-25-22)29-13-11-28(12-14-29)20-7-5-6-8-21(20)31-4-2/h5-10,15-16,27H,3-4,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.25756  SlogP: 4.2351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726297  Sterimol/B1: 3.79629  Sterimol/B2: 4.7852  Sterimol/B3: 5.36921
  Sterimol/B4: 6.12994  Sterimol/L: 20.9893 
 
 Surface and Volume Properties
  Accessible surface: 735.446  Positive charged surface: 527.775  Negative charged surface: 202.135  Volume: 409.75
  Hydrophobic surface: 578.555  Hydrophilic surface: 156.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.