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ACROSORGANICS-ZINC02556740

 MMsINC code: MMs00014225
Type: Neutral
Formula: C10H21N3O
SMILES:   O1CCN(CC1)CCN1CCNCC1
InChI:   InChI=1/C10H21N3O/c1-3-12(4-2-11-1)5-6-13-7-9-14-10-8-13/h11H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.298 g/mol  logS: 0.40642  SlogP: -0.7762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617103  Sterimol/B1: 2.58289  Sterimol/B2: 2.83562  Sterimol/B3: 3.28955
  Sterimol/B4: 4.80122  Sterimol/L: 13.0162 
 
 Surface and Volume Properties
  Accessible surface: 421.631  Positive charged surface: 394.985  Negative charged surface: 26.6462  Volume: 208.875
  Hydrophobic surface: 375.673  Hydrophilic surface: 45.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00014226
ACROSORGANICS-ZINC02556740