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PUBCHEM-ZINC02122857

 MMsINC code: MMs02873805
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(N2CCC2=O)C(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C23H25N3O3/c1-14-5-7-16(8-6-14)24-23(28)22(26-12-11-20(26)27)21-15(2)25(3)19-10-9-17(29-4)13-18(19)21/h5-10,13,22H,11-12H2,1-4H3,(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.47381  SlogP: 4.17054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744453  Sterimol/B1: 3.81322  Sterimol/B2: 3.8358  Sterimol/B3: 4.9809
  Sterimol/B4: 7.8794  Sterimol/L: 15.5232 
 
 Surface and Volume Properties
  Accessible surface: 648.013  Positive charged surface: 392.407  Negative charged surface: 182.482  Volume: 385.375
  Hydrophobic surface: 572.067  Hydrophilic surface: 75.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.