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NCID-ZINC05567060

 MMsINC code: MMs02475867
Type: Neutral
Formula: C14H18N2O
SMILES:   Oc1ccc(cc1C1N(CCC(C1)C#N)C)C
InChI:   InChI=1/C14H18N2O/c1-10-3-4-14(17)12(7-10)13-8-11(9-15)5-6-16(13)2/h3-4,7,11,13,17H,5-6,8H2,1-2H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.05453  SlogP: 2.7026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162978  Sterimol/B1: 2.63095  Sterimol/B2: 2.77612  Sterimol/B3: 4.69797
  Sterimol/B4: 6.0953  Sterimol/L: 12.0306 
 
 Surface and Volume Properties
  Accessible surface: 450.142  Positive charged surface: 308.315  Negative charged surface: 141.826  Volume: 239.75
  Hydrophobic surface: 354.419  Hydrophilic surface: 95.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02475868
NCID-ZINC05567060