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PUBCHEM-ZINC05141617

 MMsINC code: MMs03213258
Type: Neutral
Formula: C19H21N3
SMILES:   n1(c2c3c(C4CC(CN(C4Cc3c1)C#N)C)ccc2)CC=C
InChI:   InChI=1/C19H21N3/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/h3-6,11,13,16,18H,1,7-10H2,2H3/t13-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -3.24385  SlogP: 3.92485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463106  Sterimol/B1: 2.95637  Sterimol/B2: 3.16912  Sterimol/B3: 4.57313
  Sterimol/B4: 7.08798  Sterimol/L: 15.8542 
 
 Surface and Volume Properties
  Accessible surface: 535.184  Positive charged surface: 344.37  Negative charged surface: 186.542  Volume: 304
  Hydrophobic surface: 377.736  Hydrophilic surface: 157.448
 
 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.