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COMGENEX-ZINC04592079

 MMsINC code: MMs01151116
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C(N(CCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-3-14-28(25(31)21-11-10-19-6-4-5-7-20(19)15-21)17-24(30)26-16-23(29)27-22-12-8-18(2)9-13-22/h4-13,15H,3,14,16-17H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.4748  SlogP: 3.75532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545009  Sterimol/B1: 2.10537  Sterimol/B2: 3.16499  Sterimol/B3: 4.51796
  Sterimol/B4: 13.1553  Sterimol/L: 18.2966 
 
 Surface and Volume Properties
  Accessible surface: 742.786  Positive charged surface: 451.268  Negative charged surface: 280.944  Volume: 413.25
  Hydrophobic surface: 609.088  Hydrophilic surface: 133.698
 
 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.