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CHEMDIV-ZINC04034948

MMsINC code: MMs00923457

Type: Neutral
Formula: C24H28N4O2
SMILES:   o1nc(nc1CCC(=O)NC1CCN(CC1)Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O2/c1-18-7-9-20(10-8-18)24-26-23(30-27-24)12-11-22(29)25-21-13-15-28(16-14-21)17-19-5-3-2-4-6-19/h2-10,21H,11-17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.96534  SlogP: 4.02479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290469  Sterimol/B1: 3.05567  Sterimol/B2: 3.57836  Sterimol/B3: 4.32086
  Sterimol/B4: 6.94345  Sterimol/L: 22.6094 
 
 Surface and Volume Properties
  Accessible surface: 748.231  Positive charged surface: 491.581  Negative charged surface: 256.65  Volume: 404.375
  Hydrophobic surface: 652.512  Hydrophilic surface: 95.719
 
 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


MMs00923458
CHEMDIV-ZINC04034948