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COMGENEX-ZINC04711603

 MMsINC code: MMs01154335
Type: Neutral
Formula: C20H28N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCCCCN)-c1ccc(cc1)C
InChI:   InChI=1/C20H28N4O2/c1-15-9-11-16(12-10-15)19-22-20(26-23-19)17-7-4-6-14-24(17)18(25)8-3-2-5-13-21/h9-12,17H,2-8,13-14,21H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.63053  SlogP: 3.71322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559323  Sterimol/B1: 3.18193  Sterimol/B2: 4.09996  Sterimol/B3: 4.52709
  Sterimol/B4: 10.1198  Sterimol/L: 17.3305 
 
 Surface and Volume Properties
  Accessible surface: 672.834  Positive charged surface: 490.97  Negative charged surface: 181.864  Volume: 358.625
  Hydrophobic surface: 555.453  Hydrophilic surface: 117.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01154336
COMGENEX-ZINC04711603