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OAKWOOD-ZINC02243737

 MMsINC code: MMs02543360
Type: Neutral
Formula: C9H20N2
SMILES:   N1CCCN(CC1)CCCC
InChI:   InChI=1/C9H20N2/c1-2-3-7-11-8-4-5-10-6-9-11/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.65018  SlogP: 1.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089674  Sterimol/B1: 2.77359  Sterimol/B2: 3.41661  Sterimol/B3: 3.5326
  Sterimol/B4: 4.43965  Sterimol/L: 12.7498 
 
 Surface and Volume Properties
  Accessible surface: 389.259  Positive charged surface: 344.16  Negative charged surface: 45.0988  Volume: 183.625
  Hydrophobic surface: 336.482  Hydrophilic surface: 52.777
 
 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


MMs02543361
OAKWOOD-ZINC02243737