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ENAMINE-ZINC03184833

 MMsINC code: MMs01299018
Type: Neutral
Formula: C27H29N4P
SMILES:   P\1(N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)c1ccccc1)c1ccc(N(C)C
)cc1
InChI:   InChI=1/C27H29N4P/c1-27(2)23-13-9-10-14-24(23)30(5)26(27)25-19-28-31(21-11-7-6-8-12-21)32(25)22-17-15-20(16-18-22)29(3)4/h6-19H,1-5H3/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.531 g/mol  logS: -5.75233  SlogP: 5.92  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172245  Sterimol/B1: 3.63188  Sterimol/B2: 5.37231  Sterimol/B3: 6.19461
  Sterimol/B4: 7.09709  Sterimol/L: 17.1428 
 
 Surface and Volume Properties
  Accessible surface: 713.91  Positive charged surface: 494.998  Negative charged surface: 218.912  Volume: 446.75
  Hydrophobic surface: 661.234  Hydrophilic surface: 52.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.