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ENAMINE-ZINC03184830

 MMsINC code: MMs01299017
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)=176.647 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: 0.172616  Sterimol/B1: 3.46093  Sterimol/B2: 3.61114  Sterimol/B3: 5.16383
  Sterimol/B4: 9.61648  Sterimol/L: 16.9485 
 
 Surface and Volume Properties
  Accessible surface: 707.29  Positive charged surface: 482.831  Negative charged surface: 224.459  Volume: 446.75
  Hydrophobic surface: 650.075  Hydrophilic surface: 57.215
 
 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.