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CHEMBLOCK-ZINC03672341

 MMsINC code: MMs00540287
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(NCCc1ccccc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c21-15(18-8-4-11-20-12-10-17-13-20)16(22)19-9-7-14-5-2-1-3-6-14/h1-3,5-6,10,12-13H,4,7-9,11H2,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=48.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.25939  SlogP: 1.01467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340475  Sterimol/B1: 2.87184  Sterimol/B2: 3.17622  Sterimol/B3: 3.97745
  Sterimol/B4: 4.441  Sterimol/L: 20.8091 
 
 Surface and Volume Properties
  Accessible surface: 604.012  Positive charged surface: 416.658  Negative charged surface: 187.354  Volume: 299.75
  Hydrophobic surface: 460.453  Hydrophilic surface: 143.559
 
 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: no related molecules available.