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PUBCHEM-ZINC05385758

 MMsINC code: MMs03254693
Type: Neutral
Formula: C25H32N8O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)CC)cc1)CCC(OCC)
=O)CC
InChI:   InChI=1/C25H32N8O5/c1-4-33(14-16-13-28-22-20(29-16)21(26)31-25(27)32-22)17-9-7-15(8-10-17)23(35)30-18(24(36)38-6-3)11-12-19(34)37-5-2/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,30,35)(H4,26,27,28,31,32)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.582 g/mol  logS: -5.05478  SlogP: 1.8819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12864  Sterimol/B1: 2.3531  Sterimol/B2: 3.64802  Sterimol/B3: 8.27731
  Sterimol/B4: 11.1257  Sterimol/L: 20.3112 
 
 Surface and Volume Properties
  Accessible surface: 895.047  Positive charged surface: 632.652  Negative charged surface: 262.395  Volume: 490.375
  Hydrophobic surface: 487.355  Hydrophilic surface: 407.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.