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ACDBLOCKS-ZINC04234849

 MMsINC code: MMs00002106
Type: Neutral
Formula: C10H20N2O
SMILES:   O1CCN(CC1)CC1NCCCC1
InChI:   InChI=1/C10H20N2O/c1-2-4-11-10(3-1)9-12-5-7-13-8-6-12/h10-11H,1-9H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.283 g/mol  logS: -0.301  SlogP: 0.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149345  Sterimol/B1: 2.81303  Sterimol/B2: 3.00925  Sterimol/B3: 3.76654
  Sterimol/B4: 4.04523  Sterimol/L: 11.9855 
 
 Surface and Volume Properties
  Accessible surface: 403.631  Positive charged surface: 361.472  Negative charged surface: 42.159  Volume: 200
  Hydrophobic surface: 375.61  Hydrophilic surface: 28.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00002107
ACDBLOCKS-ZINC04234849