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PUBCHEM-ZINC05842401

 MMsINC code: MMs03411518
Type: Neutral
Formula: C10H20N2
SMILES:   N1CCCCC1C1NCCCC1
InChI:   InChI=1/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.63272  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150623  Sterimol/B1: 2.5153  Sterimol/B2: 2.53714  Sterimol/B3: 3.60795
  Sterimol/B4: 4.28483  Sterimol/L: 11.7949 
 
 Surface and Volume Properties
  Accessible surface: 383.457  Positive charged surface: 335.054  Negative charged surface: 48.4034  Volume: 188.125
  Hydrophobic surface: 359.418  Hydrophilic surface: 24.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03411519
PUBCHEM-ZINC05842401