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PUBCHEM-ZINC06869555

 MMsINC code: MMs03883624
Type: Neutral
Formula: C17H28N4O
SMILES:   OCCNc1nc2cc(C)c(cc2n1CCN(CC)CC)C
InChI:   InChI=1/C17H28N4O/c1-5-20(6-2)8-9-21-16-12-14(4)13(3)11-15(16)19-17(21)18-7-10-22/h11-12,22H,5-10H2,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -3.3944  SlogP: 2.66554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778777  Sterimol/B1: 2.31517  Sterimol/B2: 2.45596  Sterimol/B3: 4.69941
  Sterimol/B4: 11.0311  Sterimol/L: 14.3684 
 
 Surface and Volume Properties
  Accessible surface: 596.244  Positive charged surface: 453.434  Negative charged surface: 142.81  Volume: 325.875
  Hydrophobic surface: 475.311  Hydrophilic surface: 120.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03883625
PUBCHEM-ZINC06869555