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PUBCHEM-ZINC05720810

 MMsINC code: MMs03358474
Type: Neutral
Formula: C20H28N4O
SMILES:   O1CCN(CC1)CCc1nc(N2CC(CCC2)C)c2c(n1)cccc2
InChI:   InChI=1/C20H28N4O/c1-16-5-4-9-24(15-16)20-17-6-2-3-7-18(17)21-19(22-20)8-10-23-11-13-25-14-12-23/h2-3,6-7,16H,4-5,8-15H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -3.38523  SlogP: 2.74077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976577  Sterimol/B1: 2.12542  Sterimol/B2: 2.48025  Sterimol/B3: 5.86739
  Sterimol/B4: 10.4582  Sterimol/L: 15.1223 
 
 Surface and Volume Properties
  Accessible surface: 631.508  Positive charged surface: 497.205  Negative charged surface: 130.041  Volume: 350
  Hydrophobic surface: 565.825  Hydrophilic surface: 65.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03358475
PUBCHEM-ZINC05720810