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PUBCHEM-ZINC05624796

 MMsINC code: MMs03327315
Type: Neutral
Formula: C20H26N4O
SMILES:   O1CCN(CC1)CCc1nc(N(CC=C)CC=C)c2c(n1)cccc2
InChI:   InChI=1/C20H26N4O/c1-3-10-24(11-4-2)20-17-7-5-6-8-18(17)21-19(22-20)9-12-23-13-15-25-16-14-23/h3-8H,1-2,9-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -3.42177  SlogP: 2.68287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145527  Sterimol/B1: 2.14565  Sterimol/B2: 6.02539  Sterimol/B3: 6.62654
  Sterimol/B4: 6.8002  Sterimol/L: 14.6713 
 
 Surface and Volume Properties
  Accessible surface: 633.166  Positive charged surface: 455.98  Negative charged surface: 175.368  Volume: 350.625
  Hydrophobic surface: 506.907  Hydrophilic surface: 126.259
 
 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


MMs03327316
PUBCHEM-ZINC05624796