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PUBCHEM-ZINC05415195

 MMsINC code: MMs03261733
Type: Neutral
Formula: C12H21N3O2
SMILES:   O1CCC2(NCCN3C2NCC3=O)CC1(C)C
InChI:   InChI=1/C12H21N3O2/c1-11(2)8-12(3-6-17-11)10-13-7-9(16)15(10)5-4-14-12/h10,13-14H,3-8H2,1-2H3/t10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=101.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -0.71885  SlogP: -0.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232645  Sterimol/B1: 2.24568  Sterimol/B2: 3.91004  Sterimol/B3: 4.45452
  Sterimol/B4: 5.28443  Sterimol/L: 12.0912 
 
 Surface and Volume Properties
  Accessible surface: 421.892  Positive charged surface: 336.992  Negative charged surface: 84.8993  Volume: 231.75
  Hydrophobic surface: 306.21  Hydrophilic surface: 115.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03261734
PUBCHEM-ZINC05415195