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PUBCHEM-ZINC05385551

 MMsINC code: MMs03254629
Type: Neutral
Formula: C26H32N6O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(NCc2ccc3nc(nc(N)c3c2C)N)cc1)CCC(OCC)=O)
CC
InChI:   InChI=1/C26H32N6O5/c1-4-36-21(33)13-12-20(25(35)37-5-2)30-24(34)16-6-9-18(10-7-16)29-14-17-8-11-19-22(15(17)3)23(27)32-26(28)31-19/h6-11,20,29H,4-5,12-14H2,1-3H3,(H,30,34)(H4,27,28,31,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.579 g/mol  logS: -6.22804  SlogP: 2.98592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299135  Sterimol/B1: 2.17801  Sterimol/B2: 3.37609  Sterimol/B3: 4.74493
  Sterimol/B4: 13.1284  Sterimol/L: 23.1838 
 
 Surface and Volume Properties
  Accessible surface: 877.653  Positive charged surface: 592.576  Negative charged surface: 280.227  Volume: 478.125
  Hydrophobic surface: 540.468  Hydrophilic surface: 337.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.