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PUBCHEM-ZINC06461953

 MMsINC code: MMs03748689
Type: Neutral
Formula: C19H23N3
SMILES:   n1c(CCC)c(CC)c(-c2ccc(cc2)CC)c(C#N)c1N
InChI:   InChI=1/C19H23N3/c1-4-7-17-15(6-3)18(16(12-20)19(21)22-17)14-10-8-13(5-2)9-11-14/h8-11H,4-7H2,1-3H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -5.6314  SlogP: 4.27969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912995  Sterimol/B1: 2.49741  Sterimol/B2: 2.70573  Sterimol/B3: 4.67467
  Sterimol/B4: 7.72453  Sterimol/L: 16.3065 
 
 Surface and Volume Properties
  Accessible surface: 571.251  Positive charged surface: 380.335  Negative charged surface: 189.506  Volume: 315.375
  Hydrophobic surface: 367.971  Hydrophilic surface: 203.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.