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APOLLO-ZINC04277434

 MMsINC code: MMs00057683
Type: Neutral
Formula: C17H18N4P+
SMILES:   [P+](Cc1ccc(cc1)C#N)(CCC#N)(CCC#N)CCC#N
InChI:   InChI=1/C17H18N4P/c18-8-1-11-22(12-2-9-19,13-3-10-20)15-17-6-4-16(14-21)5-7-17/h4-7H,1-3,11-13,15H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.333 g/mol  logS: -2.01806  SlogP: 4.08334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13382  Sterimol/B1: 2.9015  Sterimol/B2: 4.14348  Sterimol/B3: 5.61143
  Sterimol/B4: 8.01273  Sterimol/L: 16.5796 
 
 Surface and Volume Properties
  Accessible surface: 559.435  Positive charged surface: 296.517  Negative charged surface: 262.918  Volume: 321.375
  Hydrophobic surface: 243.919  Hydrophilic surface: 315.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.