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PUBCHEM-ZINC05161535

 MMsINC code: MMs03216980
Type: Neutral
Formula: C13H14N2O
SMILES:   Oc1cc2cc(n(c2cc1)C)CNCC#C
InChI:   InChI=1/C13H14N2O/c1-3-6-14-9-11-7-10-8-12(16)4-5-13(10)15(11)2/h1,4-5,7-8,14,16H,6,9H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -2.01891  SlogP: 2.23231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933906  Sterimol/B1: 2.0362  Sterimol/B2: 3.13216  Sterimol/B3: 4.51301
  Sterimol/B4: 6.28327  Sterimol/L: 14.6091 
 
 Surface and Volume Properties
  Accessible surface: 465.331  Positive charged surface: 282.843  Negative charged surface: 176.648  Volume: 224.875
  Hydrophobic surface: 360.929  Hydrophilic surface: 104.402
 
 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


MMs03216981
PUBCHEM-ZINC05161535