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PUBCHEM-ZINC06380667

 MMsINC code: MMs03694609
Type: Neutral
Formula: C17H27N4O5P
SMILES:   P(OCC1OC(n2c3c(nc2)c(ncc3)N)CC1)(OCCC)(OCCC)=O
InChI:   InChI=1/C17H27N4O5P/c1-3-9-23-27(22,24-10-4-2)25-11-13-5-6-15(26-13)21-12-20-16-14(21)7-8-19-17(16)18/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H2,18,19)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.4 g/mol  logS: -2.3817  SlogP: 2.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485632  Sterimol/B1: 2.20255  Sterimol/B2: 3.37963  Sterimol/B3: 4.58129
  Sterimol/B4: 9.78589  Sterimol/L: 18.4008 
 
 Surface and Volume Properties
  Accessible surface: 713.237  Positive charged surface: 524.87  Negative charged surface: 188.367  Volume: 368.375
  Hydrophobic surface: 492.184  Hydrophilic surface: 221.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.