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ENAMINE-ZINC04895509

 MMsINC code: MMs01562747
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C(NNC(=O)CCN1CCN(CC1)c1ccccc1)C1CCCC1
InChI:   InChI=1/C19H28N4O2/c24-18(20-21-19(25)16-6-4-5-7-16)10-11-22-12-14-23(15-13-22)17-8-2-1-3-9-17/h1-3,8-9,16H,4-7,10-15H2,(H,20,24)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.0373  SlogP: 1.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203533  Sterimol/B1: 2.58228  Sterimol/B2: 3.24952  Sterimol/B3: 3.93454
  Sterimol/B4: 5.03408  Sterimol/L: 22.2646 
 
 Surface and Volume Properties
  Accessible surface: 654.577  Positive charged surface: 474.186  Negative charged surface: 180.391  Volume: 347.75
  Hydrophobic surface: 541.151  Hydrophilic surface: 113.426
 
 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


MMs01562748
ENAMINE-ZINC04895509