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ENAMINE-ZINC04206143

 MMsINC code: MMs01534005
Type: Neutral
Formula: C9H20N2O
SMILES:   O1CCN(CC1CN)CC(C)C
InChI:   InChI=1/C9H20N2O/c1-8(2)6-11-3-4-12-9(5-10)7-11/h8-9H,3-7,10H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -0.20202  SlogP: 0.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126128  Sterimol/B1: 1.969  Sterimol/B2: 3.39448  Sterimol/B3: 4.42612
  Sterimol/B4: 4.81746  Sterimol/L: 13.0986 
 
 Surface and Volume Properties
  Accessible surface: 402.238  Positive charged surface: 341.116  Negative charged surface: 61.1228  Volume: 192.125
  Hydrophobic surface: 288.187  Hydrophilic surface: 114.051
 
 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


MMs01534006
ENAMINE-ZINC04206143