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ACROSORGANICS-ZINC01580145

MMsINC code: MMs00009495

Type: Neutral
Formula: C7H16N2
SMILES:   NCCCN1CCCC1
InChI:   InChI=1/C7H16N2/c8-4-3-7-9-5-1-2-6-9/h1-8H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.55835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.06606  SlogP: 0.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830157  Sterimol/B1: 2.30523  Sterimol/B2: 2.85082  Sterimol/B3: 2.88562
  Sterimol/B4: 4.55863  Sterimol/L: 11.6271 
 
 Surface and Volume Properties
  Accessible surface: 347.119  Positive charged surface: 304.771  Negative charged surface: 42.3485  Volume: 149.875
  Hydrophobic surface: 275.23  Hydrophilic surface: 71.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00009496
ACROSORGANICS-ZINC01580145