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OAKWOOD-ZINC04243947

 MMsINC code: MMs02549172
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-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6796 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: 0.071256  Sterimol/B1: 2.05983  Sterimol/B2: 3.12707  Sterimol/B3: 3.80998
  Sterimol/B4: 8.23275  Sterimol/L: 13.4408 
 
 Surface and Volume Properties
  Accessible surface: 490.659  Positive charged surface: 392.563  Negative charged surface: 98.0966  Volume: 240.875
  Hydrophobic surface: 402.15  Hydrophilic surface: 88.509
 
 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


MMs02549173
OAKWOOD-ZINC04243947