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NCID-ZINC05596794

 MMsINC code: MMs02478687
Type: Neutral
Formula: C31H32N4O5
SMILES:   O(C(=O)C(NC(=O)Cc1ccc(Nc2nc3c(nc2-c2ccccc2)cccc3)cc1)CCC(OCC
)=O)CC
InChI:   InChI=1/C31H32N4O5/c1-3-39-28(37)19-18-26(31(38)40-4-2)33-27(36)20-21-14-16-23(17-15-21)32-30-29(22-10-6-5-7-11-22)34-24-12-8-9-13-25(24)35-30/h5-17,26H,3-4,18-20H2,1-2H3,(H,32,35)(H,33,36)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.62 g/mol  logS: -6.77289  SlogP: 4.97407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900224  Sterimol/B1: 2.10879  Sterimol/B2: 3.64346  Sterimol/B3: 7.07625
  Sterimol/B4: 11.4669  Sterimol/L: 22.5967 
 
 Surface and Volume Properties
  Accessible surface: 940.164  Positive charged surface: 605.804  Negative charged surface: 331.586  Volume: 521.375
  Hydrophobic surface: 751.032  Hydrophilic surface: 189.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.