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PUBCHEM-ZINC06855751

 MMsINC code: MMs03875642
Type: Neutral
Formula: C9H19N3
SMILES:   NCCN1CCN(CC1)CC=C
InChI:   InChI=1/C9H19N3/c1-2-4-11-6-8-12(5-3-10)9-7-11/h2H,1,3-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: 0.27725  SlogP: -0.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635987  Sterimol/B1: 2.32707  Sterimol/B2: 2.68519  Sterimol/B3: 3.75241
  Sterimol/B4: 4.63932  Sterimol/L: 13.7818 
 
 Surface and Volume Properties
  Accessible surface: 410.919  Positive charged surface: 338.798  Negative charged surface: 72.1218  Volume: 192.375
  Hydrophobic surface: 279.388  Hydrophilic surface: 131.531
 
 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


MMs03875643
PUBCHEM-ZINC06855751