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PUBCHEM-ZINC03025435

 MMsINC code: MMs02981952
Type: Neutral
Formula: C24H30N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C
InChI:   InChI=1/C24H30N4O2/c1-3-19-5-8-21(9-6-19)28-18(2)26-22-17-20(7-10-23(22)28)24(29)25-11-4-12-27-13-15-30-16-14-27/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -5.04115  SlogP: 3.34839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224986  Sterimol/B1: 2.34468  Sterimol/B2: 3.15601  Sterimol/B3: 3.89251
  Sterimol/B4: 9.925  Sterimol/L: 21.4838 
 
 Surface and Volume Properties
  Accessible surface: 744.253  Positive charged surface: 538.029  Negative charged surface: 206.224  Volume: 412.625
  Hydrophobic surface: 637.131  Hydrophilic surface: 107.122
 
 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


MMs02981953
PUBCHEM-ZINC03025435