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PUBCHEM-ZINC05139234

 MMsINC code: MMs03211222
Type: Neutral
Formula: C19H23N3
SMILES:   n1(c2c3c(C4CC(CN(C4Cc3c1)C#N)C)ccc2)CCC
InChI:   InChI=1/C19H23N3/c1-3-7-21-11-14-9-18-16(8-13(2)10-22(18)12-20)15-5-4-6-17(21)19(14)15/h4-6,11,13,16,18H,3,7-10H2,1-2H3/t13-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -3.2766  SlogP: 4.14885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086328  Sterimol/B1: 3.08013  Sterimol/B2: 3.6689  Sterimol/B3: 5.20803
  Sterimol/B4: 6.01678  Sterimol/L: 15.3198 
 
 Surface and Volume Properties
  Accessible surface: 538.982  Positive charged surface: 364.163  Negative charged surface: 171.678  Volume: 307.875
  Hydrophobic surface: 414.311  Hydrophilic surface: 124.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.