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ASINEX-ZINC04968723

 MMsINC code: MMs00417803
Type: Neutral
Formula: C15H29N3O
SMILES:   O=C(N1CC(CCC1)C)C(N1CCN(CC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-4-16-8-10-17(11-9-16)14(3)15(19)18-7-5-6-13(2)12-18/h13-14H,4-12H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.417 g/mol  logS: -1.21208  SlogP: 1.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630629  Sterimol/B1: 2.75982  Sterimol/B2: 3.30827  Sterimol/B3: 4.25734
  Sterimol/B4: 5.1257  Sterimol/L: 16.3655 
 
 Surface and Volume Properties
  Accessible surface: 526.268  Positive charged surface: 430.556  Negative charged surface: 95.7113  Volume: 289.875
  Hydrophobic surface: 437.469  Hydrophilic surface: 88.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00417804
ASINEX-ZINC04968723