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ENAMINE-ZINC05446262

 MMsINC code: MMs01614483
Type: Neutral
Formula: C18H25N4OPS
SMILES:   S=P\1(N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)C)N1CCOCC1
InChI:   InChI=1/C18H25N4OPS/c1-18(2)14-7-5-6-8-15(14)20(3)17(18)16-13-19-21(4)24(16,25)22-9-11-23-12-10-22/h5-8,13H,9-12H2,1-4H3/b17-16+/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.465 g/mol  logS: -3.34535  SlogP: 3.1985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146528  Sterimol/B1: 3.06914  Sterimol/B2: 3.70647  Sterimol/B3: 5.84831
  Sterimol/B4: 6.63445  Sterimol/L: 14.3506 
 
 Surface and Volume Properties
  Accessible surface: 556.192  Positive charged surface: 404.595  Negative charged surface: 151.597  Volume: 358.375
  Hydrophobic surface: 455.15  Hydrophilic surface: 101.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.