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PUBCHEM-ZINC06403986

 MMsINC code: MMs03708575
Type: Neutral
Formula: C15H23N4O5P
SMILES:   P(OCC1OC(n2c3c(nc2)c(ncc3)N)CC1)(OCC)(OCC)=O
InChI:   InChI=1/C15H23N4O5P/c1-3-21-25(20,22-4-2)23-9-11-5-6-13(24-11)19-10-18-14-12(19)7-8-17-15(14)16/h7-8,10-11,13H,3-6,9H2,1-2H3,(H2,16,17)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.346 g/mol  logS: -1.97816  SlogP: 1.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511205  Sterimol/B1: 2.1222  Sterimol/B2: 2.79038  Sterimol/B3: 4.89217
  Sterimol/B4: 8.58082  Sterimol/L: 17.8396 
 
 Surface and Volume Properties
  Accessible surface: 655.181  Positive charged surface: 480.246  Negative charged surface: 174.935  Volume: 334.875
  Hydrophobic surface: 431.376  Hydrophilic surface: 223.805
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.