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CHEMBRIDGE-ZINC02352776

 MMsINC code: MMs00707979
Type: Neutral
Formula: C14H20N4O2
SMILES:   O=C(NCCN1CCN(CC1)C(=O)C)c1ccncc1
InChI:   InChI=1/C14H20N4O2/c1-12(19)18-10-8-17(9-11-18)7-6-16-14(20)13-2-4-15-5-3-13/h2-5H,6-11H2,1H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -0.39354  SlogP: -0.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367126  Sterimol/B1: 2.28987  Sterimol/B2: 2.41549  Sterimol/B3: 4.37385
  Sterimol/B4: 5.31711  Sterimol/L: 17.6488 
 
 Surface and Volume Properties
  Accessible surface: 532.39  Positive charged surface: 403.956  Negative charged surface: 128.433  Volume: 271.75
  Hydrophobic surface: 433.568  Hydrophilic surface: 98.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00707980
CHEMBRIDGE-ZINC02352776