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PUBCHEM-ZINC04879446

 MMsINC code: MMs03181398
Type: Neutral
Formula: C26H28N4O7
SMILES:   O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)Cc1ncn(c1)C(OCc1ccccc1)=O)C
C
InChI:   InChI=1/C26H28N4O7/c1-2-35-23(31)14-27-24(32)22(29-25(33)36-16-19-9-5-3-6-10-19)13-21-15-30(18-28-21)26(34)37-17-20-11-7-4-8-12-20/h3-12,15,18,22H,2,13-14,16-17H2,1H3,(H,27,32)(H,29,33)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=86.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.531 g/mol  logS: -5.22833  SlogP: 3.11757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332192  Sterimol/B1: 3.04776  Sterimol/B2: 3.50651  Sterimol/B3: 4.04306
  Sterimol/B4: 13.3416  Sterimol/L: 23.3381 
 
 Surface and Volume Properties
  Accessible surface: 907.411  Positive charged surface: 576.897  Negative charged surface: 330.514  Volume: 473.375
  Hydrophobic surface: 685.147  Hydrophilic surface: 222.264
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.