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ANALYTICONDISCOVERY-ZINC08299447

 MMsINC code: MMs00040896
Type: Neutral
Formula: C16H27N5O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C)C(=O)NC(C)C
InChI:   InChI=1/C16H27N5O4/c1-10(2)18-16(25)21-8-7-20(11(3)22)9-13(21)15(24)19-12-5-4-6-17-14(12)23/h10,12-13H,4-9H2,1-3H3,(H,17,23)(H,18,25)(H,19,24)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.423 g/mol  logS: -1.27306  SlogP: -0.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908132  Sterimol/B1: 2.07474  Sterimol/B2: 3.07276  Sterimol/B3: 4.85757
  Sterimol/B4: 11.2619  Sterimol/L: 14.0348 
 
 Surface and Volume Properties
  Accessible surface: 614.301  Positive charged surface: 466.755  Negative charged surface: 147.546  Volume: 336.5
  Hydrophobic surface: 431.154  Hydrophilic surface: 183.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.