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ACROSORGANICS-ZINC01598087

 MMsINC code: MMs00009748
Type: Neutral
Formula: C12H29N3
SMILES:   N(CCCCCCN)CCCCCCN
InChI:   InChI=1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.33982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: -0.35436  SlogP: 1.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156679  Sterimol/B1: 2.20082  Sterimol/B2: 2.47683  Sterimol/B3: 2.54108
  Sterimol/B4: 3.1018  Sterimol/L: 21.5866 
 
 Surface and Volume Properties
  Accessible surface: 561.345  Positive charged surface: 494.416  Negative charged surface: 66.9288  Volume: 261.5
  Hydrophobic surface: 408.258  Hydrophilic surface: 153.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00009749
ACROSORGANICS-ZINC01598087