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PUBCHEM-ZINC03613585

 MMsINC code: MMs03022418
Type: Ionized
Formula: C20H21N2O+
SMILES:   O(CC[NH+](C)C)C1c2c(cccc2)C(=Cc2c1cccc2)C#N
InChI:   InChI=1/C20H20N2O/c1-22(2)11-12-23-20-18-9-4-3-7-15(18)13-16(14-21)17-8-5-6-10-19(17)20/h3-10,13,20H,11-12H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.401 g/mol  logS: -4.13122  SlogP: 2.41018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369488  Sterimol/B1: 3.18029  Sterimol/B2: 4.83985  Sterimol/B3: 6.52089
  Sterimol/B4: 6.76339  Sterimol/L: 12.4319 
 
 Surface and Volume Properties
  Accessible surface: 557.055  Positive charged surface: 379.186  Negative charged surface: 177.869  Volume: 322.375
  Hydrophobic surface: 457.015  Hydrophilic surface: 100.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03022417
PUBCHEM-ZINC03613585