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COMGENEX-ZINC04158254

 MMsINC code: MMs01129926
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)c1ccc(cc1)CCCCC)Cc1cc(ccc1)C
InChI:   InChI=1/C27H31N3O2/c1-3-4-5-8-20-10-12-22(13-11-20)27(32)30-15-14-24-23(18-30)26(31)29-25(28-24)17-21-9-6-7-19(2)16-21/h6-7,9-13,16H,3-5,8,14-15,17-18H2,1-2H3,(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -7.67832  SlogP: 4.59866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558626  Sterimol/B1: 2.56954  Sterimol/B2: 4.27401  Sterimol/B3: 4.59594
  Sterimol/B4: 9.00412  Sterimol/L: 21.535 
 
 Surface and Volume Properties
  Accessible surface: 778.652  Positive charged surface: 537.261  Negative charged surface: 241.391  Volume: 436.125
  Hydrophobic surface: 649.79  Hydrophilic surface: 128.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.