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PUBCHEM-ZINC00833569

 MMsINC code: MMs02739155
Type: Neutral
Formula: C27H35N5O3
SMILES:   O=C1N(CCC)C(=O)N(c2nc([nH]c12)C1CCCC1)CCc1ccc(NC(=O)C2CCCC2)
cc1
InChI:   InChI=1/C27H35N5O3/c1-2-16-32-26(34)22-24(30-23(29-22)19-7-3-4-8-19)31(27(32)35)17-15-18-11-13-21(14-12-18)28-25(33)20-9-5-6-10-20/h11-14,19-20H,2-10,15-17H2,1H3,(H,28,33)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.609 g/mol  logS: -6.01829  SlogP: 5.23087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406285  Sterimol/B1: 2.11861  Sterimol/B2: 3.14582  Sterimol/B3: 4.40912
  Sterimol/B4: 13.5839  Sterimol/L: 19.6705 
 
 Surface and Volume Properties
  Accessible surface: 832.074  Positive charged surface: 596.789  Negative charged surface: 235.285  Volume: 470.375
  Hydrophobic surface: 685.913  Hydrophilic surface: 146.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.