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AURORAFEINCHEMIE-ZINC06510392

 MMsINC code: MMs00476989
Type: Neutral
Formula: C17H27N5O3
SMILES:   O=C(NNC(=O)C(NC(=O)N)C(C)C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H27N5O3/c1-5-22(6-2)13-9-7-12(8-10-13)15(23)20-21-16(24)14(11(3)4)19-17(18)25/h7-11,14H,5-6H2,1-4H3,(H,20,23)(H,21,24)(H3,18,19,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.435 g/mol  logS: -3.24786  SlogP: 0.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535288  Sterimol/B1: 2.26152  Sterimol/B2: 2.51594  Sterimol/B3: 5.53089
  Sterimol/B4: 6.09427  Sterimol/L: 18.7492 
 
 Surface and Volume Properties
  Accessible surface: 636.092  Positive charged surface: 420.091  Negative charged surface: 216.001  Volume: 344.375
  Hydrophobic surface: 345.931  Hydrophilic surface: 290.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.