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PUBCHEM-ZINC05385447

 MMsINC code: MMs03254571
Type: Neutral
Formula: C12H21N3O
SMILES:   O=C(NCCCn1ccnc1)C(CC)CC
InChI:   InChI=1/C12H21N3O/c1-3-11(4-2)12(16)14-6-5-8-15-9-7-13-10-15/h7,9-11H,3-6,8H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.32 g/mol  logS: -1.69879  SlogP: 2.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618772  Sterimol/B1: 2.40122  Sterimol/B2: 2.67589  Sterimol/B3: 4.1275
  Sterimol/B4: 5.48364  Sterimol/L: 15.968 
 
 Surface and Volume Properties
  Accessible surface: 492.47  Positive charged surface: 377.857  Negative charged surface: 114.613  Volume: 239.875
  Hydrophobic surface: 376.944  Hydrophilic surface: 115.526
 
 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.