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SIAL-ZINC04545909

 MMsINC code: MMs03922005
Type: Neutral
Formula: C18H32N8O4
SMILES:   O=C(NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N)C1N(CCC1)C(=O)CN
InChI:   InChI=1/C18H32N8O4/c19-10-14(27)25-8-3-6-13(25)16(29)24-11(4-1-7-23-18(21)22)17(30)26-9-2-5-12(26)15(20)28/h11-13H,1-10,19H2,(H2,20,28)(H,24,29)(H4,21,22,23)/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.506 g/mol  logS: -1.69503  SlogP: -2.83953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1951  Sterimol/B1: 2.18524  Sterimol/B2: 5.82416  Sterimol/B3: 7.63494
  Sterimol/B4: 8.65936  Sterimol/L: 15.8456 
 
 Surface and Volume Properties
  Accessible surface: 734.437  Positive charged surface: 561.971  Negative charged surface: 172.466  Volume: 399.5
  Hydrophobic surface: 372.925  Hydrophilic surface: 361.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03922006
SIAL-ZINC04545909