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PUBCHEM-ZINC05571389

 MMsINC code: MMs03310252
Type: Neutral
Formula: C22H31N2O2P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(Nc1ncccc1C)c1ccccc1
InChI:   InChI=1/C22H31N2O2P/c1-16(2)20-13-12-17(3)15-21(20)26-27(25,19-10-6-5-7-11-19)24-22-18(4)9-8-14-23-22/h5-11,14,16-17,20-21H,12-13,15H2,1-4H3,(H,23,24,25)/t17-,20-,21+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -5.13399  SlogP: 4.72772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230551  Sterimol/B1: 2.262  Sterimol/B2: 3.55035  Sterimol/B3: 6.3168
  Sterimol/B4: 8.58053  Sterimol/L: 15.5322 
 
 Surface and Volume Properties
  Accessible surface: 621.818  Positive charged surface: 427.873  Negative charged surface: 193.945  Volume: 389.375
  Hydrophobic surface: 538.687  Hydrophilic surface: 83.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.