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OAKWOOD-ZINC04243949

 MMsINC code: MMs02549174
Type: Neutral
Formula: C12H21N3O
SMILES:   O1CCCC1CNCc1nccn1CCC
InChI:   InChI=1/C12H21N3O/c1-2-6-15-7-5-14-12(15)10-13-9-11-4-3-8-16-11/h5,7,11,13H,2-4,6,8-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=29.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.32 g/mol  logS: -0.67943  SlogP: 2.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10669  Sterimol/B1: 2.0089  Sterimol/B2: 3.12805  Sterimol/B3: 3.87738
  Sterimol/B4: 8.13224  Sterimol/L: 13.2334 
 
 Surface and Volume Properties
  Accessible surface: 488.962  Positive charged surface: 393.379  Negative charged surface: 95.5831  Volume: 240.5
  Hydrophobic surface: 404.207  Hydrophilic surface: 84.755
 
 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


MMs02549175
OAKWOOD-ZINC04243949