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CHEMDIV-ZINC03044916

 MMsINC code: MMs00907427
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C25H28N2O2/c1-3-29-20-14-10-18(11-15-20)24-16-22(21-6-4-5-7-23(21)27-24)25(28)26-19-12-8-17(2)9-13-19/h4-7,10-11,14-17,19H,3,8-9,12-13H2,1-2H3,(H,26,28)/t17-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.87868  SlogP: 5.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279839  Sterimol/B1: 2.55395  Sterimol/B2: 3.43475  Sterimol/B3: 3.68687
  Sterimol/B4: 12.6608  Sterimol/L: 18.3835 
 
 Surface and Volume Properties
  Accessible surface: 704.733  Positive charged surface: 460.736  Negative charged surface: 232.926  Volume: 396.25
  Hydrophobic surface: 608.069  Hydrophilic surface: 96.664
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.