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ENAMINE-ZINC00545696

 MMsINC code: MMs01232864
Type: Neutral
Formula: C18H17N3O2
SMILES:   O(C)c1ccc(cc1)CC(C#N)(CO)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H17N3O2/c1-23-14-8-6-13(7-9-14)10-18(11-19,12-22)17-20-15-4-2-3-5-16(15)21-17/h2-9,22H,10,12H2,1H3,(H,20,21)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.47513  SlogP: 2.56785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640662  Sterimol/B1: 3.10184  Sterimol/B2: 3.81007  Sterimol/B3: 4.11919
  Sterimol/B4: 5.18258  Sterimol/L: 18.0617 
 
 Surface and Volume Properties
  Accessible surface: 554.727  Positive charged surface: 344.395  Negative charged surface: 210.332  Volume: 299.25
  Hydrophobic surface: 421.724  Hydrophilic surface: 133.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01232865
ENAMINE-ZINC00545696