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ENAMINE-ZINC03377835

 MMsINC code: MMs01405099
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C(=O)c1c2c(nc(CCC)c1CC)cccc2)CC(=O)NC(=O)c1n(ccc1)C
InChI:   InChI=1/C23H25N3O4/c1-4-9-17-15(5-2)21(16-10-6-7-11-18(16)24-17)23(29)30-14-20(27)25-22(28)19-12-8-13-26(19)3/h6-8,10-13H,4-5,9,14H2,1-3H3,(H,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.87915  SlogP: 3.56074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929959  Sterimol/B1: 2.12296  Sterimol/B2: 2.87612  Sterimol/B3: 6.02269
  Sterimol/B4: 10.3068  Sterimol/L: 19.0653 
 
 Surface and Volume Properties
  Accessible surface: 717.947  Positive charged surface: 441.261  Negative charged surface: 271.508  Volume: 395.625
  Hydrophobic surface: 535.244  Hydrophilic surface: 182.703
 
 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: no related molecules available.