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PUBCHEM-ZINC05010586

 MMsINC code: MMs03189025
Type: Neutral
Formula: C25H32N8O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(CCc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(OCC)
=O)CC
InChI:   InChI=1/C25H32N8O5/c1-4-37-19(34)11-10-18(24(36)38-5-2)30-23(35)15-6-8-17(9-7-15)33(3)13-12-16-14-28-22-20(29-16)21(26)31-25(27)32-22/h6-9,14,18H,4-5,10-13H2,1-3H3,(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)=101.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.582 g/mol  logS: -4.78904  SlogP: 1.26787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713973  Sterimol/B1: 2.4316  Sterimol/B2: 2.51044  Sterimol/B3: 6.64137
  Sterimol/B4: 12.7275  Sterimol/L: 22.5576 
 
 Surface and Volume Properties
  Accessible surface: 904.18  Positive charged surface: 650.672  Negative charged surface: 253.508  Volume: 491.625
  Hydrophobic surface: 526.128  Hydrophilic surface: 378.052
 
 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.