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PUBCHEM-ZINC00978656

 MMsINC code: MMs02748001
Type: Neutral
Formula: C21H22N2
SMILES:   [nH]1c/2c(CCC\C\2=N\C(C)c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C21H22N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,23H,6,9-10H2,1-2H3/b22-20+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.421 g/mol  logS: -5.06397  SlogP: 5.45839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646109  Sterimol/B1: 3.33178  Sterimol/B2: 4.37525  Sterimol/B3: 4.46838
  Sterimol/B4: 6.14014  Sterimol/L: 16.549 
 
 Surface and Volume Properties
  Accessible surface: 581.364  Positive charged surface: 364.986  Negative charged surface: 210.839  Volume: 318.875
  Hydrophobic surface: 530.444  Hydrophilic surface: 50.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02748002
PUBCHEM-ZINC00978656