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IBS-ZINC02280172

 MMsINC code: MMs01822748
Type: Neutral
Formula: C22H39N2O2P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(NC(C)(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H39N2O2P/c1-16(2)20-14-9-17(3)15-21(20)26-27(25,23-22(4,5)6)19-12-10-18(11-13-19)24(7)8/h10-13,16-17,20-21H,9,14-15H2,1-8H3,(H,23,25)/t17-,20+,21-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.54 g/mol  logS: -5.00558  SlogP: 4.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229387  Sterimol/B1: 2.09159  Sterimol/B2: 2.6099  Sterimol/B3: 8.46171
  Sterimol/B4: 9.80638  Sterimol/L: 15.4364 
 
 Surface and Volume Properties
  Accessible surface: 671.123  Positive charged surface: 501.631  Negative charged surface: 169.492  Volume: 414.875
  Hydrophobic surface: 545.704  Hydrophilic surface: 125.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.