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NCID-ZINC01677613

 MMsINC code: MMs02312602
Type: Neutral
Formula: C14H22N4
SMILES:   n1c(N2CCCCC2)ccnc1N1CCCCC1
InChI:   InChI=1/C14H22N4/c1-3-9-17(10-4-1)13-7-8-15-14(16-13)18-11-5-2-6-12-18/h7-8H,1-6,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -2.56386  SlogP: 2.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582171  Sterimol/B1: 3.10953  Sterimol/B2: 3.1455  Sterimol/B3: 3.23998
  Sterimol/B4: 6.61029  Sterimol/L: 14.1447 
 
 Surface and Volume Properties
  Accessible surface: 487.116  Positive charged surface: 414.746  Negative charged surface: 72.3695  Volume: 256.5
  Hydrophobic surface: 446.843  Hydrophilic surface: 40.273
 
 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: no related molecules available.