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PUBCHEM-ZINC01093585

 MMsINC code: MMs02768345
Type: Neutral
Formula: C24H24N4O2
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(/C(=O)NCCc1c2c([nH]c1)cccc2)\C#N
InChI:   InChI=1/C24H24N4O2/c25-16-20(15-18-5-7-21(8-6-18)28-11-13-30-14-12-28)24(29)26-10-9-19-17-27-23-4-2-1-3-22(19)23/h1-8,15,17,27H,9-14H2,(H,26,29)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.76195  SlogP: 3.27035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250779  Sterimol/B1: 2.51103  Sterimol/B2: 2.73149  Sterimol/B3: 5.03287
  Sterimol/B4: 6.61474  Sterimol/L: 22.5654 
 
 Surface and Volume Properties
  Accessible surface: 703.408  Positive charged surface: 456.121  Negative charged surface: 243.044  Volume: 394.625
  Hydrophobic surface: 534.782  Hydrophilic surface: 168.626
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.