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PUBCHEM-ZINC05856554

 MMsINC code: MMs03419960
Type: Neutral
Formula: C19H28N6O3
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)NCCCN(C)C)c1n(cc(NC(=O)C)c1)C
InChI:   InChI=1/C19H28N6O3/c1-13(26)21-14-9-17(25(5)11-14)19(28)22-15-10-16(24(4)12-15)18(27)20-7-6-8-23(2)3/h9-12H,6-8H2,1-5H3,(H,20,27)(H,21,26)(H,22,28)

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Potential Energy
Epot(MMFF94)=37.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -0.79041  SlogP: 1.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116729  Sterimol/B1: 3.03417  Sterimol/B2: 3.23981  Sterimol/B3: 5.40554
  Sterimol/B4: 7.31055  Sterimol/L: 21.6414 
 
 Surface and Volume Properties
  Accessible surface: 726.423  Positive charged surface: 566.399  Negative charged surface: 160.024  Volume: 385.75
  Hydrophobic surface: 551.793  Hydrophilic surface: 174.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03419961
PUBCHEM-ZINC05856554