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CHEMDIV-ZINC04789893

 MMsINC code: MMs00955666
Type: Neutral
Formula: C25H25N3O4
SMILES:   O(CC)c1ccc(cc1OC)CN1C(c2c(cccc2)C1=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C25H25N3O4/c1-3-32-21-11-10-17(13-22(21)31-2)16-28-23(19-8-4-5-9-20(19)25(28)30)24(29)27-15-18-7-6-12-26-14-18/h4-14,23H,3,15-16H2,1-2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.42562  SlogP: 4.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117319  Sterimol/B1: 2.47519  Sterimol/B2: 2.82509  Sterimol/B3: 5.92709
  Sterimol/B4: 10.7728  Sterimol/L: 17.3911 
 
 Surface and Volume Properties
  Accessible surface: 741.397  Positive charged surface: 505.405  Negative charged surface: 235.992  Volume: 416.75
  Hydrophobic surface: 616.206  Hydrophilic surface: 125.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.