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CHEMBLOCK-ZINC04698329

 MMsINC code: MMs00570793
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N)C1CCCN(C1)CCC
InChI:   InChI=1/C9H18N2O/c1-2-5-11-6-3-4-8(7-11)9(10)12/h8H,2-7H2,1H3,(H2,10,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=5.31545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.60483  SlogP: 0.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722564  Sterimol/B1: 2.94538  Sterimol/B2: 3.06087  Sterimol/B3: 3.45254
  Sterimol/B4: 4.91982  Sterimol/L: 12.9607 
 
 Surface and Volume Properties
  Accessible surface: 391.605  Positive charged surface: 308.52  Negative charged surface: 83.0841  Volume: 181.75
  Hydrophobic surface: 267.387  Hydrophilic surface: 124.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00570794
CHEMBLOCK-ZINC04698329