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ENAMINE-ZINC03178452

 MMsINC code: MMs01296663
Type: Neutral
Formula: C27H21N5+2
SMILES:   [nH+]1c2n(C=CC=C2)c(c1-c1ccccc1)C1n2c([nH+]c3c2cccc3)-c2c(N1
)cccc2
InChI:   InChI=1/C27H19N5/c1-2-10-18(11-3-1)24-25(31-17-9-8-16-23(31)30-24)27-28-20-13-5-4-12-19(20)26-29-21-14-6-7-15-22(21)32(26)27/h1-17,27-28H/p+2/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.5 g/mol  logS: -7.70834  SlogP: 4.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.467426  Sterimol/B1: 2.6776  Sterimol/B2: 4.29829  Sterimol/B3: 7.71325
  Sterimol/B4: 9.41629  Sterimol/L: 15.0976 
 
 Surface and Volume Properties
  Accessible surface: 660.102  Positive charged surface: 393.235  Negative charged surface: 266.867  Volume: 407.875
  Hydrophobic surface: 577.868  Hydrophilic surface: 82.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: 0
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Ions/Tautomers related molecules


MMs01296664
ENAMINE-ZINC03178452