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IBS-ZINC02173026

 MMsINC code: MMs01797823
Type: Neutral
Formula: C20H14N2
SMILES:   n1c2-c3c4c(-c2nc2cc(C)c(cc12)C)cccc4ccc3
InChI:   InChI=1/C20H14N2/c1-11-9-16-17(10-12(11)2)22-20-15-8-4-6-13-5-3-7-14(18(13)15)19(20)21-16/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=135.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.346 g/mol  logS: -6.65466  SlogP: 5.04724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00548594  Sterimol/B1: 2.10378  Sterimol/B2: 2.51213  Sterimol/B3: 3.38599
  Sterimol/B4: 6.26631  Sterimol/L: 15.0457 
 
 Surface and Volume Properties
  Accessible surface: 517.7  Positive charged surface: 280.148  Negative charged surface: 214.551  Volume: 279.5
  Hydrophobic surface: 462.081  Hydrophilic surface: 55.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.