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ENAMINE-ZINC06540609

 MMsINC code: MMs01669073
Type: Neutral
Formula: C14H17N3O2
SMILES:   O=C(NC(C(=O)NCCC)C)c1ccc(cc1)C#N
InChI:   InChI=1/C14H17N3O2/c1-3-8-16-13(18)10(2)17-14(19)12-6-4-11(9-15)5-7-12/h4-7,10H,3,8H2,1-2H3,(H,16,18)(H,17,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.9107  SlogP: 1.20278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311315  Sterimol/B1: 2.53327  Sterimol/B2: 2.89604  Sterimol/B3: 3.88058
  Sterimol/B4: 5.27931  Sterimol/L: 18.8049 
 
 Surface and Volume Properties
  Accessible surface: 531.487  Positive charged surface: 322.892  Negative charged surface: 208.595  Volume: 263
  Hydrophobic surface: 335.519  Hydrophilic surface: 195.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.