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PUBCHEM-ZINC03873184

 MMsINC code: MMs03081772
Type: Neutral
Formula: C23H36N6O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)Cc1c2c([nH]c1)cccc2)CCCCN
InChI:   InChI=1/C23H36N6O4/c24-11-5-3-8-17(26)21(30)29-20(13-15-14-27-18-9-2-1-7-16(15)18)22(31)28-19(23(32)33)10-4-6-12-25/h1-2,7,9,14,17,19-20,27H,3-6,8,10-13,24-26H2,(H,28,31)(H,29,30)(H,32,33)/t17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.579 g/mol  logS: -2.33549  SlogP: 0.34987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177321  Sterimol/B1: 3.18904  Sterimol/B2: 3.85581  Sterimol/B3: 7.87787
  Sterimol/B4: 11.1728  Sterimol/L: 18.5168 
 
 Surface and Volume Properties
  Accessible surface: 811.4  Positive charged surface: 590.813  Negative charged surface: 217.791  Volume: 451.75
  Hydrophobic surface: 473.203  Hydrophilic surface: 338.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03081773
PUBCHEM-ZINC03873184