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COMGENEX-ZINC04929193

 MMsINC code: MMs01170743
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCCCCCC)c1nccnc1
InChI:   InChI=1/C21H28N4O2/c1-2-3-4-8-12-24-20(26)11-15-25(17-18-9-6-5-7-10-18)21(27)19-16-22-13-14-23-19/h5-7,9-10,13-14,16H,2-4,8,11-12,15,17H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.95869  SlogP: 3.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386021  Sterimol/B1: 3.48489  Sterimol/B2: 3.52679  Sterimol/B3: 4.90497
  Sterimol/B4: 7.40661  Sterimol/L: 21.1296 
 
 Surface and Volume Properties
  Accessible surface: 687.113  Positive charged surface: 511.117  Negative charged surface: 175.996  Volume: 379.625
  Hydrophobic surface: 572.09  Hydrophilic surface: 115.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.