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ASINEX-ZINC02518431

 MMsINC code: MMs00274282
Type: Neutral
Formula: C13H29N3
SMILES:   N(CCCN(CC)CC)C1CCN(CC1)C
InChI:   InChI=1/C13H29N3/c1-4-16(5-2)10-6-9-14-13-7-11-15(3)12-8-13/h13-14H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.396 g/mol  logS: -0.56183  SlogP: 1.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586136  Sterimol/B1: 2.54625  Sterimol/B2: 3.06279  Sterimol/B3: 3.99226
  Sterimol/B4: 6.14295  Sterimol/L: 16.3586 
 
 Surface and Volume Properties
  Accessible surface: 527.9  Positive charged surface: 461.585  Negative charged surface: 66.3148  Volume: 267.75
  Hydrophobic surface: 466.51  Hydrophilic surface: 61.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00274283
ASINEX-ZINC02518431