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NCID-ZINC05882813

 MMsINC code: MMs02509124
Type: Neutral
Formula: C23H33N2O5P
SMILES:   P1(OC(C(N1C(C)C)C)c1ccccc1)(=O)\C=C\CC1N(CCC(=O)C1)C(OCC)=O
InChI:   InChI=1/C23H33N2O5P/c1-5-29-23(27)24-14-13-21(26)16-20(24)12-9-15-31(28)25(17(2)3)18(4)22(30-31)19-10-7-6-8-11-19/h6-11,15,17-18,20,22H,5,12-14,16H2,1-4H3/b15-9+/t18-,20-,22-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.5 g/mol  logS: -2.89719  SlogP: 4.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625221  Sterimol/B1: 3.58804  Sterimol/B2: 4.28433  Sterimol/B3: 5.11284
  Sterimol/B4: 7.59907  Sterimol/L: 17.967 
 
 Surface and Volume Properties
  Accessible surface: 734.328  Positive charged surface: 479.904  Negative charged surface: 254.424  Volume: 429.5
  Hydrophobic surface: 549.297  Hydrophilic surface: 185.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.