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ENAMINE-ZINC02534288

 MMsINC code: MMs01251684
Type: Neutral
Formula: C8H18N2
SMILES:   NC1CCN(CC1)CCC
InChI:   InChI=1/C8H18N2/c1-2-5-10-6-3-8(9)4-7-10/h8H,2-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.129227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.26115  SlogP: 0.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912296  Sterimol/B1: 2.92514  Sterimol/B2: 3.11072  Sterimol/B3: 3.41237
  Sterimol/B4: 4.07383  Sterimol/L: 12.0489 
 
 Surface and Volume Properties
  Accessible surface: 364.894  Positive charged surface: 307.571  Negative charged surface: 57.3228  Volume: 166.375
  Hydrophobic surface: 280.322  Hydrophilic surface: 84.572
 
 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


MMs01251685
ENAMINE-ZINC02534288