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NCID-ZINC01621607

 MMsINC code: MMs02269476
Type: Neutral
Formula: C11H20N2O
SMILES:   O=C(NC1CCCCC1)N1CC1(C)C
InChI:   InChI=1/C11H20N2O/c1-11(2)8-13(11)10(14)12-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.294 g/mol  logS: -1.77274  SlogP: 2.1229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813221  Sterimol/B1: 2.25304  Sterimol/B2: 2.96143  Sterimol/B3: 4.65666
  Sterimol/B4: 4.713  Sterimol/L: 13.489 
 
 Surface and Volume Properties
  Accessible surface: 446.844  Positive charged surface: 332.424  Negative charged surface: 114.42  Volume: 213.875
  Hydrophobic surface: 404.509  Hydrophilic surface: 42.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.