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APOLLO-ZINC02509713

 MMsINC code: MMs00052371
Type: Neutral
Formula: C14H31N3
SMILES:   N1CCCN(CC1)CCCN(CCC)CCC
InChI:   InChI=1/C14H31N3/c1-3-9-16(10-4-2)12-6-13-17-11-5-7-15-8-14-17/h15H,3-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.423 g/mol  logS: -0.7636  SlogP: 1.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594122  Sterimol/B1: 2.39497  Sterimol/B2: 2.76766  Sterimol/B3: 3.66875
  Sterimol/B4: 8.36598  Sterimol/L: 15.1309 
 
 Surface and Volume Properties
  Accessible surface: 548.501  Positive charged surface: 475.71  Negative charged surface: 72.791  Volume: 283.75
  Hydrophobic surface: 472.616  Hydrophilic surface: 75.885
 
 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


MMs00052372
APOLLO-ZINC02509713