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PUBCHEM-ZINC01316882

 MMsINC code: MMs02796323
Type: Neutral
Formula: C21H30N4O
SMILES:   O1CCN(CC1)CCc1nc(NC2CCCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H30N4O/c1-2-4-8-17(7-3-1)22-21-18-9-5-6-10-19(18)23-20(24-21)11-12-25-13-15-26-16-14-25/h5-6,9-10,17H,1-4,7-8,11-16H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -4.28472  SlogP: 3.63917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981999  Sterimol/B1: 3.35704  Sterimol/B2: 3.43051  Sterimol/B3: 4.10298
  Sterimol/B4: 11.1481  Sterimol/L: 14.3684 
 
 Surface and Volume Properties
  Accessible surface: 636.657  Positive charged surface: 484.829  Negative charged surface: 146.292  Volume: 363.75
  Hydrophobic surface: 587.01  Hydrophilic surface: 49.647
 
 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


MMs02796324
PUBCHEM-ZINC01316882