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ASINEX-ZINC04540754

 MMsINC code: MMs00350752
Type: Neutral
Formula: C13H21N3
SMILES:   n1ccn(c1)CCCNCC1CCC=CC1
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/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=10.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -0.86187  SlogP: 2.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541612  Sterimol/B1: 2.25246  Sterimol/B2: 3.65738  Sterimol/B3: 4.20667
  Sterimol/B4: 4.21026  Sterimol/L: 16.1739 
 
 Surface and Volume Properties
  Accessible surface: 495.299  Positive charged surface: 400.165  Negative charged surface: 95.1334  Volume: 243.375
  Hydrophobic surface: 413.411  Hydrophilic surface: 81.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00350754
ASINEX-ZINC04540754


MMs00350753
ASINEX-ZINC04540754