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COMGENEX-ZINC04780985

 MMsINC code: MMs01159842
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c(N(C)C)cc1
InChI:   InChI=1/C25H27N3O3/c1-17(18-8-6-5-7-9-18)26-25(30)22-16-20(12-15-23(22)28(2)3)27-24(29)19-10-13-21(31-4)14-11-19/h5-17H,1-4H3,(H,26,30)(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.5739  SlogP: 4.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567609  Sterimol/B1: 2.14788  Sterimol/B2: 5.40908  Sterimol/B3: 6.39818
  Sterimol/B4: 8.22771  Sterimol/L: 17.5266 
 
 Surface and Volume Properties
  Accessible surface: 740.093  Positive charged surface: 498.681  Negative charged surface: 241.412  Volume: 416
  Hydrophobic surface: 649.392  Hydrophilic surface: 90.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.