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PUBCHEM-ZINC04775481

 MMsINC code: MMs03169603
Type: Neutral
Formula: C20H28N6O2
SMILES:   O=C(NCCCCCCNC(=O)NNc1ccccc1)NNc1ccccc1
InChI:   InChI=1/C20H28N6O2/c27-19(25-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(28)26-24-18-13-7-4-8-14-18/h3-8,11-14,23-24H,1-2,9-10,15-16H2,(H2,21,25,27)(H2,22,26,28)

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Potential Energy
Epot(MMFF94)=70.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.484 g/mol  logS: -3.4675  SlogP: 3.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351042  Sterimol/B1: 2.37428  Sterimol/B2: 2.37705  Sterimol/B3: 3.87873
  Sterimol/B4: 5.85264  Sterimol/L: 26.6606 
 
 Surface and Volume Properties
  Accessible surface: 745.106  Positive charged surface: 463.075  Negative charged surface: 282.031  Volume: 383.875
  Hydrophobic surface: 582.858  Hydrophilic surface: 162.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.