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PUBCHEM-ZINC06462070

 MMsINC code: MMs03748788
Type: Neutral
Formula: C18H21N3O
SMILES:   O(C)c1cc(ccc1)-c1c(CC)c(nc(N)c1C#N)CCC
InChI:   InChI=1/C18H21N3O/c1-4-7-16-14(5-2)17(15(11-19)18(20)21-16)12-8-6-9-13(10-12)22-3/h6,8-10H,4-5,7H2,1-3H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.69264  SlogP: 3.72592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101487  Sterimol/B1: 3.03503  Sterimol/B2: 3.91089  Sterimol/B3: 4.09126
  Sterimol/B4: 7.55276  Sterimol/L: 15.7026 
 
 Surface and Volume Properties
  Accessible surface: 556.947  Positive charged surface: 384.918  Negative charged surface: 171.186  Volume: 306.125
  Hydrophobic surface: 370.306  Hydrophilic surface: 186.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.