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NCID-ZINC01569420

 MMsINC code: MMs02230076
Type: Neutral
Formula: C13H32N4
SMILES:   N(CCCN(CCCNC)C)(CCCNC)C
InChI:   InChI=1/C13H32N4/c1-14-8-5-10-16(3)12-7-13-17(4)11-6-9-15-2/h14-15H,5-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.427 g/mol  logS: 0.47449  SlogP: 0.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315827  Sterimol/B1: 2.74079  Sterimol/B2: 3.01553  Sterimol/B3: 3.76534
  Sterimol/B4: 4.25645  Sterimol/L: 21.7611 
 
 Surface and Volume Properties
  Accessible surface: 590.05  Positive charged surface: 563.612  Negative charged surface: 26.4381  Volume: 291.625
  Hydrophobic surface: 532.402  Hydrophilic surface: 57.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02230077
NCID-ZINC01569420