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NCID-ZINC01675469

 MMsINC code: MMs02310812
Type: Neutral
Formula: C13H21NO
SMILES:   OC(Cc1cccnc1)(CCC)CCC
InChI:   InChI=1/C13H21NO/c1-3-7-13(15,8-4-2)10-12-6-5-9-14-11-12/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.04763  SlogP: 2.95537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138737  Sterimol/B1: 2.94714  Sterimol/B2: 3.10583  Sterimol/B3: 3.62935
  Sterimol/B4: 7.14345  Sterimol/L: 12.9687 
 
 Surface and Volume Properties
  Accessible surface: 450.241  Positive charged surface: 334.531  Negative charged surface: 115.71  Volume: 232.375
  Hydrophobic surface: 366.985  Hydrophilic surface: 83.256
 
 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.