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ASINEX-ZINC02483226

 MMsINC code: MMs00272895
Type: Neutral
Formula: C16H26N4
SMILES:   n1ccn(CCn2ccnc2CCCC)c1CCCC
InChI:   InChI=1/C16H26N4/c1-3-5-7-15-17-9-11-19(15)13-14-20-12-10-18-16(20)8-6-4-2/h9-12H,3-8,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.412 g/mol  logS: -2.62468  SlogP: 3.99774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125374  Sterimol/B1: 2.46255  Sterimol/B2: 3.48452  Sterimol/B3: 4.7785
  Sterimol/B4: 8.78251  Sterimol/L: 14.5702 
 
 Surface and Volume Properties
  Accessible surface: 558.591  Positive charged surface: 442.691  Negative charged surface: 115.899  Volume: 303.25
  Hydrophobic surface: 459.477  Hydrophilic surface: 99.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00272896
ASINEX-ZINC02483226