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PUBCHEM-ZINC05116873

 MMsINC code: MMs03204532
Type: Neutral
Formula: C16H21N5O5
SMILES:   O1C(CCC1=O)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C16H21N5O5/c17-14(23)11-2-1-5-21(11)16(25)10(6-9-7-18-8-19-9)20-15(24)12-3-4-13(22)26-12/h7-8,10-12H,1-6H2,(H2,17,23)(H,18,19)(H,20,24)/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=97.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.374 g/mol  logS: -1.88784  SlogP: -1.38113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756415  Sterimol/B1: 2.15758  Sterimol/B2: 4.53931  Sterimol/B3: 4.6769
  Sterimol/B4: 5.85786  Sterimol/L: 15.8087 
 
 Surface and Volume Properties
  Accessible surface: 564.508  Positive charged surface: 402.205  Negative charged surface: 162.303  Volume: 321.5
  Hydrophobic surface: 315.433  Hydrophilic surface: 249.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03204533
PUBCHEM-ZINC05116873