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NCID-ZINC01680947

 MMsINC code: MMs02314936
Type: Neutral
Formula: C14H20N2O2
SMILES:   Oc1cc(CNCC=C)c(O)cc1CNCC=C
InChI:   InChI=1/C14H20N2O2/c1-3-5-15-9-11-7-14(18)12(8-13(11)17)10-16-6-4-2/h3-4,7-8,15-18H,1-2,5-6,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.13444  SlogP: 2.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879911  Sterimol/B1: 2.44834  Sterimol/B2: 3.94064  Sterimol/B3: 4.22083
  Sterimol/B4: 6.10548  Sterimol/L: 16.4457 
 
 Surface and Volume Properties
  Accessible surface: 541.076  Positive charged surface: 362.639  Negative charged surface: 178.437  Volume: 261.75
  Hydrophobic surface: 302.415  Hydrophilic surface: 238.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02314937
NCID-ZINC01680947