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COMGENEX-ZINC06683170

 MMsINC code: MMs01181336
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)C1CCc2c(C1)cccc2
InChI:   InChI=1/C27H30N4O/c1-19-15-24(30(2)29-19)18-31(14-13-23-17-28-26-10-6-5-9-25(23)26)27(32)22-12-11-20-7-3-4-8-21(20)16-22/h3-10,15,17,22,28H,11-14,16,18H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -4.62559  SlogP: 5.21173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186204  Sterimol/B1: 2.32006  Sterimol/B2: 3.82343  Sterimol/B3: 5.49035
  Sterimol/B4: 13.032  Sterimol/L: 15.5363 
 
 Surface and Volume Properties
  Accessible surface: 720.14  Positive charged surface: 458.758  Negative charged surface: 256.541  Volume: 436.5
  Hydrophobic surface: 629.406  Hydrophilic surface: 90.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.