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PUBCHEM-ZINC05642015

 MMsINC code: MMs03332618
Type: Neutral
Formula: C20H28N4O
SMILES:   O1CCN(CC1)CCc1nc(N2CCC(CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C20H28N4O/c1-16-6-10-24(11-7-16)20-17-4-2-3-5-18(17)21-19(22-20)8-9-23-12-14-25-15-13-23/h2-5,16H,6-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -3.69868  SlogP: 2.74077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072183  Sterimol/B1: 2.22728  Sterimol/B2: 3.43426  Sterimol/B3: 3.69746
  Sterimol/B4: 10.5738  Sterimol/L: 16.3826 
 
 Surface and Volume Properties
  Accessible surface: 626.82  Positive charged surface: 495.66  Negative charged surface: 127.465  Volume: 350.375
  Hydrophobic surface: 557.703  Hydrophilic surface: 69.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03332619
PUBCHEM-ZINC05642015