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SIAL-ZINC04790061

 MMsINC code: MMs03925431
Type: Neutral
Formula: C12H20N2O2
SMILES:   O=C(N)C1CC2C(CC(CC2)C(=O)N)CC1
InChI:   InChI=1/C12H20N2O2/c13-11(15)9-3-1-7-5-10(12(14)16)4-2-8(7)6-9/h7-10H,1-6H2,(H2,13,15)(H2,14,16)/t7-,8+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=27.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.57538  SlogP: 0.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147631  Sterimol/B1: 2.42834  Sterimol/B2: 3.52135  Sterimol/B3: 3.85595
  Sterimol/B4: 5.58092  Sterimol/L: 12.8513 
 
 Surface and Volume Properties
  Accessible surface: 412.675  Positive charged surface: 311.682  Negative charged surface: 100.993  Volume: 220.5
  Hydrophobic surface: 231.625  Hydrophilic surface: 181.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.