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CHEMDIV-ZINC03047072

 MMsINC code: MMs00907826
Type: Neutral
Formula: C25H28N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cc(cc2)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O3/c1-16(2)18-8-11-23-21(13-18)22(25(28)26-15-20-5-4-12-30-20)14-24(27-23)17-6-9-19(29-3)10-7-17/h6-11,13-14,16,20H,4-5,12,15H2,1-3H3,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.76449  SlogP: 4.9426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335706  Sterimol/B1: 2.36269  Sterimol/B2: 4.8848  Sterimol/B3: 7.74641
  Sterimol/B4: 7.92639  Sterimol/L: 17.1499 
 
 Surface and Volume Properties
  Accessible surface: 731.683  Positive charged surface: 505.558  Negative charged surface: 215.304  Volume: 406.625
  Hydrophobic surface: 618.813  Hydrophilic surface: 112.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.