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NCID-ZINC05369168

 MMsINC code: MMs02455336
Type: Neutral
Formula: C18H35N3O2P+
SMILES:   [P+](N(CC)CC)(N(CC)CC)(N(CC)CC)c1ccc(O)cc1O
InChI:   InChI=1/C18H34N3O2P/c1-7-19(8-2)24(20(9-3)10-4,21(11-5)12-6)18-14-13-16(22)15-17(18)23/h13-15H,7-12H2,1-6H3,(H-,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.471 g/mol  logS: -1.50319  SlogP: 3.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.666798  Sterimol/B1: 2.21956  Sterimol/B2: 3.95672  Sterimol/B3: 6.46579
  Sterimol/B4: 8.06327  Sterimol/L: 13.1183 
 
 Surface and Volume Properties
  Accessible surface: 564.775  Positive charged surface: 397.012  Negative charged surface: 167.763  Volume: 372.625
  Hydrophobic surface: 392.773  Hydrophilic surface: 172.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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: no related molecules available.