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CHEMBLOCK-ZINC04619451

 MMsINC code: MMs00562752
Type: Ionized
Formula: C15H22N3O2+
SMILES:   O=C1N(CCN2CC[NH2+]CC2)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/p+1/t10-,11+,12-,13+

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Potential Energy
Epot(MMFF94)=64.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -0.32719  SlogP: -1.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690665  Sterimol/B1: 2.68716  Sterimol/B2: 3.8154  Sterimol/B3: 3.83313
  Sterimol/B4: 5.13483  Sterimol/L: 15.504 
 
 Surface and Volume Properties
  Accessible surface: 510.819  Positive charged surface: 415.109  Negative charged surface: 95.7102  Volume: 271.5
  Hydrophobic surface: 365.487  Hydrophilic surface: 145.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00562751
CHEMBLOCK-ZINC04619451