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COMGENEX-ZINC04508170

 MMsINC code: MMs01143134
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C(N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-17(2)28(25(31)22-10-6-8-19-7-4-5-9-21(19)22)16-24(30)26-15-23(29)27-20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.60024  SlogP: 3.75372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101988  Sterimol/B1: 4.55706  Sterimol/B2: 5.24115  Sterimol/B3: 5.81392
  Sterimol/B4: 6.75722  Sterimol/L: 18.3582 
 
 Surface and Volume Properties
  Accessible surface: 730.417  Positive charged surface: 447.026  Negative charged surface: 276.254  Volume: 414.875
  Hydrophobic surface: 596.965  Hydrophilic surface: 133.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.