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NCID-ZINC04896484

 MMsINC code: MMs02413564
Type: Neutral
Formula: C18H26N4O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(N=NN(C)C)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C18H26N4O5/c1-5-26-16(23)12-11-15(18(25)27-6-2)19-17(24)13-7-9-14(10-8-13)20-21-22(3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,19,24)/b21-20+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -2.92727  SlogP: 2.2517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057171  Sterimol/B1: 2.26055  Sterimol/B2: 3.68244  Sterimol/B3: 4.57483
  Sterimol/B4: 12.9342  Sterimol/L: 18.4633 
 
 Surface and Volume Properties
  Accessible surface: 734.012  Positive charged surface: 529.656  Negative charged surface: 204.355  Volume: 367.625
  Hydrophobic surface: 585.524  Hydrophilic surface: 148.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.