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CHEMBLOCK-ZINC04619451

 MMsINC code: MMs00562751
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1N(CCN2CCNCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H21N3O2/c19-14-12-10-1-2-11(9-10)13(12)15(20)18(14)8-7-17-5-3-16-4-6-17/h1-2,10-13,16H,3-9H2/t10-,11+,12-,13+

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Potential Energy
Epot(MMFF94)=77.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -0.35158  SlogP: -0.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789575  Sterimol/B1: 2.84507  Sterimol/B2: 3.73539  Sterimol/B3: 3.97731
  Sterimol/B4: 4.87326  Sterimol/L: 14.9092 
 
 Surface and Volume Properties
  Accessible surface: 489.74  Positive charged surface: 390.294  Negative charged surface: 99.446  Volume: 264.125
  Hydrophobic surface: 379.299  Hydrophilic surface: 110.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00562752
CHEMBLOCK-ZINC04619451