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CHEMDIV-ZINC00285041

 MMsINC code: MMs00849123
Type: Ionized
Formula: C17H28N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)C1CC(CCC1)C
InChI:   InChI=1/C17H27N3/c1-15-5-4-7-17(13-15)20-11-9-19(10-12-20)14-16-6-2-3-8-18-16/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.432 g/mol  logS: -2.15981  SlogP: 1.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973538  Sterimol/B1: 2.97431  Sterimol/B2: 3.54712  Sterimol/B3: 4.63718
  Sterimol/B4: 4.65164  Sterimol/L: 16.5105 
 
 Surface and Volume Properties
  Accessible surface: 548.005  Positive charged surface: 446.768  Negative charged surface: 101.238  Volume: 304.125
  Hydrophobic surface: 500.241  Hydrophilic surface: 47.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00849121
CHEMDIV-ZINC00285041