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ENAMINE-ZINC05496396

 MMsINC code: MMs01617172
Type: Neutral
Formula: C22H38N5PS
SMILES:   S=C(Nc1ncccc1)N=P(N1CCCCCC1)(N1CCCCCC1)C(C)(C)C
InChI:   InChI=1/C22H38N5PS/c1-22(2,3)28(26-16-10-4-5-11-17-26,27-18-12-6-7-13-19-27)25-21(29)24-20-14-8-9-15-23-20/h8-9,14-15H,4-7,10-13,16-19H2,1-3H3,(H,23,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.621 g/mol  logS: -3.62272  SlogP: 6.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366124  Sterimol/B1: 2.20844  Sterimol/B2: 5.97  Sterimol/B3: 7.62247
  Sterimol/B4: 7.88846  Sterimol/L: 14.664 
 
 Surface and Volume Properties
  Accessible surface: 658.436  Positive charged surface: 485.73  Negative charged surface: 172.706  Volume: 431
  Hydrophobic surface: 572.045  Hydrophilic surface: 86.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.