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PUBCHEM-ZINC03737437

 MMsINC code: MMs03064627
Type: Neutral
Formula: C22H20N2
SMILES:   [nH]1c2c(CCNC2c2cc3c(cc2)cccc3)c2cc(ccc12)C
InChI:   InChI=1/C22H20N2/c1-14-6-9-20-19(12-14)18-10-11-23-21(22(18)24-20)17-8-7-15-4-2-3-5-16(15)13-17/h2-9,12-13,21,23-24H,10-11H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.416 g/mol  logS: -5.87177  SlogP: 4.96009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906162  Sterimol/B1: 3.39168  Sterimol/B2: 3.66902  Sterimol/B3: 4.44814
  Sterimol/B4: 7.5421  Sterimol/L: 16.5468 
 
 Surface and Volume Properties
  Accessible surface: 570.292  Positive charged surface: 347.728  Negative charged surface: 206.444  Volume: 320.25
  Hydrophobic surface: 537.567  Hydrophilic surface: 32.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03064628
PUBCHEM-ZINC03737437