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ASINEX-ZINC04540754

 MMsINC code: MMs00350754
Type: Ionized
Formula: C13H22N3+
SMILES:   [NH2+](CC1CCC=CC1)CCCn1ccnc1
InChI:   InChI=1/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=10.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.34 g/mol  logS: -0.83748  SlogP: 1.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517576  Sterimol/B1: 2.30789  Sterimol/B2: 3.58443  Sterimol/B3: 4.22296
  Sterimol/B4: 4.33337  Sterimol/L: 16.3415 
 
 Surface and Volume Properties
  Accessible surface: 502.267  Positive charged surface: 407.006  Negative charged surface: 95.2608  Volume: 246.875
  Hydrophobic surface: 402.432  Hydrophilic surface: 99.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00350752
ASINEX-ZINC04540754