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PUBCHEM-ZINC02322058

 MMsINC code: MMs02885178
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-17-7-9-18(10-8-17)23(28)25-21(24(29)27-11-13-30-14-12-27)15-19-16-26(2)22-6-4-3-5-20(19)22/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.88617  SlogP: 3.47562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059876  Sterimol/B1: 3.68922  Sterimol/B2: 4.43313  Sterimol/B3: 4.81311
  Sterimol/B4: 8.32537  Sterimol/L: 18.5526 
 
 Surface and Volume Properties
  Accessible surface: 668.247  Positive charged surface: 434.964  Negative charged surface: 227.926  Volume: 394.375
  Hydrophobic surface: 607.422  Hydrophilic surface: 60.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.