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NCID-ZINC01570215

MMsINC code: MMs02230620

Type: Neutral
Formula: C14H20N2O
SMILES:   O=C(NCC1(CCNCC1)c1ccccc1)C
InChI:   InChI=1/C14H20N2O/c1-12(17)16-11-14(7-9-15-10-8-14)13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.66828  SlogP: 1.4439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324164  Sterimol/B1: 2.40509  Sterimol/B2: 3.56871  Sterimol/B3: 3.75977
  Sterimol/B4: 8.35111  Sterimol/L: 11.7532 
 
 Surface and Volume Properties
  Accessible surface: 461.437  Positive charged surface: 318.505  Negative charged surface: 142.932  Volume: 243.375
  Hydrophobic surface: 388.226  Hydrophilic surface: 73.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02230621
NCID-ZINC01570215