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CHEMDIV-ZINC02912754

 MMsINC code: MMs00889693
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H32N2O3/c1-4-29-23-14-13-19(17-24(23)30-5-2)15-16-26-25(28)12-8-9-20-18-27(3)22-11-7-6-10-21(20)22/h6-7,10-11,13-14,17-18H,4-5,8-9,12,15-16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.44463  SlogP: 5.01644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512723  Sterimol/B1: 2.38693  Sterimol/B2: 2.7752  Sterimol/B3: 6.10501
  Sterimol/B4: 8.24597  Sterimol/L: 22.4772 
 
 Surface and Volume Properties
  Accessible surface: 797.718  Positive charged surface: 574.772  Negative charged surface: 218.848  Volume: 424.75
  Hydrophobic surface: 676.905  Hydrophilic surface: 120.813
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.