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COMGENEX-ZINC04172516

 MMsINC code: MMs01130025
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C27H28N4O/c32-27(30-17-15-29(16-18-30)21-22-9-3-1-4-10-22)19-24(23-11-5-2-6-12-23)25-20-28-26-13-7-8-14-31(25)26/h1-14,20,24H,15-19,21H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -4.20926  SlogP: 4.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940546  Sterimol/B1: 3.38778  Sterimol/B2: 3.99386  Sterimol/B3: 5.54818
  Sterimol/B4: 7.91074  Sterimol/L: 18.7362 
 
 Surface and Volume Properties
  Accessible surface: 730.98  Positive charged surface: 471.63  Negative charged surface: 259.35  Volume: 427.75
  Hydrophobic surface: 686.357  Hydrophilic surface: 44.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01130026
COMGENEX-ZINC04172516