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CHEMSTAR-ZINC04047871

 MMsINC code: MMs01090227
Type: Neutral
Formula: C23H25N3O4
SMILES:   Oc1cc(N(CC)CC)ccc1\C=C/1\C(=O)N(c2cc(cc(c2)C)C)C(=O)NC\1=O
InChI:   InChI=1/C23H25N3O4/c1-5-25(6-2)17-8-7-16(20(27)13-17)12-19-21(28)24-23(30)26(22(19)29)18-10-14(3)9-15(4)11-18/h7-13,27H,5-6H2,1-4H3,(H,24,28,30)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.69669  SlogP: 3.52164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524875  Sterimol/B1: 2.473  Sterimol/B2: 2.52285  Sterimol/B3: 5.75484
  Sterimol/B4: 6.93941  Sterimol/L: 19.187 
 
 Surface and Volume Properties
  Accessible surface: 696.011  Positive charged surface: 450.938  Negative charged surface: 245.073  Volume: 391.375
  Hydrophobic surface: 469.546  Hydrophilic surface: 226.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.