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PUBCHEM-ZINC06415728

 MMsINC code: MMs03716788
Type: Neutral
Formula: C20H25N3
SMILES:   n1c(C)c(CCC)c(-c2ccc(cc2)C(C)(C)C)c(C#N)c1N
InChI:   InChI=1/C20H25N3/c1-6-7-16-13(2)23-19(22)17(12-21)18(16)14-8-10-15(11-9-14)20(3,4)5/h8-11H,6-7H2,1-5H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -6.46007  SlogP: 4.76087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100729  Sterimol/B1: 2.06045  Sterimol/B2: 2.74746  Sterimol/B3: 4.38727
  Sterimol/B4: 9.84269  Sterimol/L: 14.5591 
 
 Surface and Volume Properties
  Accessible surface: 574.503  Positive charged surface: 376.384  Negative charged surface: 196.721  Volume: 330
  Hydrophobic surface: 362.924  Hydrophilic surface: 211.579
 
 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.