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ENAMINE-ZINC03272847

MMsINC code: MMs01343571

Type: Neutral
Formula: C12H18BrN2OP
SMILES:   Br\C(=C/P(=O)(N(C)C)N(C)C)\c1ccccc1
InChI:   InChI=1/C12H18BrN2OP/c1-14(2)17(16,15(3)4)10-12(13)11-8-6-5-7-9-11/h5-10H,1-4H3/b12-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.167 g/mol  logS: -1.84755  SlogP: 2.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146273  Sterimol/B1: 2.07138  Sterimol/B2: 2.90751  Sterimol/B3: 4.97168
  Sterimol/B4: 7.14762  Sterimol/L: 13.5968 
 
 Surface and Volume Properties
  Accessible surface: 484.762  Positive charged surface: 330.697  Negative charged surface: 154.065  Volume: 269.625
  Hydrophobic surface: 472.439  Hydrophilic surface: 12.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.