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AURORAFEINCHEMIE-ZINC01042215

 MMsINC code: MMs00447934
Type: Neutral
Formula: C17H23N5O4
SMILES:   O1CCN(CC1)c1c2c(nc(N3CCOCC3)c1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H23N5O4/c1-19-15-14(16(23)20(2)17(19)24)12(21-3-7-25-8-4-21)11-13(18-15)22-5-9-26-10-6-22/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.402 g/mol  logS: -1.52808  SlogP: 0.3966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946032  Sterimol/B1: 2.43672  Sterimol/B2: 3.48653  Sterimol/B3: 3.67305
  Sterimol/B4: 9.84636  Sterimol/L: 13.4096 
 
 Surface and Volume Properties
  Accessible surface: 579.205  Positive charged surface: 510.049  Negative charged surface: 69.1563  Volume: 329.125
  Hydrophobic surface: 458.961  Hydrophilic surface: 120.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.