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PUBCHEM-ZINC05934277

 MMsINC code: MMs03452079
Type: Neutral
Formula: C20H20N2
SMILES:   N1C=2C(=CCCC=2)C(NCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-13,20-22H,5,7,14H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.394 g/mol  logS: -4.15149  SlogP: 4.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141959  Sterimol/B1: 2.47941  Sterimol/B2: 4.51532  Sterimol/B3: 4.54217
  Sterimol/B4: 7.63951  Sterimol/L: 13.218 
 
 Surface and Volume Properties
  Accessible surface: 544.831  Positive charged surface: 338.082  Negative charged surface: 206.75  Volume: 303.75
  Hydrophobic surface: 483.801  Hydrophilic surface: 61.03
 
 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: 1
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Ions/Tautomers related molecules


MMs03452080
PUBCHEM-ZINC05934277