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PUBCHEM-ZINC05159544

 MMsINC code: MMs03215359
Type: Neutral
Formula: C20H33N5O
SMILES:   [O-]c1c(CN)c(c[nH+]c1C)CCCN1CC23C(C1)(CN(C2)C)CN(C3)C
InChI:   InChI=1/C20H33N5O/c1-15-18(26)17(7-21)16(8-22-15)5-4-6-25-13-19-9-23(2)10-20(19,14-25)12-24(3)11-19/h8,26H,4-7,9-14,21H2,1-3H3/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.518 g/mol  logS: -0.25793  SlogP: 0.78979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111855  Sterimol/B1: 2.96501  Sterimol/B2: 4.77831  Sterimol/B3: 5.13811
  Sterimol/B4: 5.58333  Sterimol/L: 17.8045 
 
 Surface and Volume Properties
  Accessible surface: 639.298  Positive charged surface: 559.724  Negative charged surface: 79.5736  Volume: 371.5
  Hydrophobic surface: 509.896  Hydrophilic surface: 129.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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


MMs03215360
PUBCHEM-ZINC05159544