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OAKWOOD-ZINC04312784

 MMsINC code: MMs02553067
Type: Neutral
Formula: C11H21N3O
SMILES:   O=C(N1CCN(CC1)C)C1NCCCC1
InChI:   InChI=1/C11H21N3O/c1-13-6-8-14(9-7-13)11(15)10-4-2-3-5-12-10/h10,12H,2-9H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.309 g/mol  logS: -0.22494  SlogP: -0.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100053  Sterimol/B1: 2.86161  Sterimol/B2: 3.08766  Sterimol/B3: 3.67009
  Sterimol/B4: 5.0192  Sterimol/L: 13.6443 
 
 Surface and Volume Properties
  Accessible surface: 432.506  Positive charged surface: 376.313  Negative charged surface: 56.1929  Volume: 222.375
  Hydrophobic surface: 379.997  Hydrophilic surface: 52.509
 
 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


MMs02553068
OAKWOOD-ZINC04312784