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CHEMBRIDGE-ZINC01836358

 MMsINC code: MMs00698993
Type: Tautomer
Formula: C26H26N2
SMILES:   [nH]1c2c(CCCC2NCCc2ccccc2)c2cc(ccc12)-c1ccccc1
InChI:   InChI=1/C26H26N2/c1-3-8-19(9-4-1)16-17-27-25-13-7-12-22-23-18-21(20-10-5-2-6-11-20)14-15-24(23)28-26(22)25/h1-6,8-11,14-15,18,25,27-28H,7,12-13,16-17H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.508 g/mol  logS: -6.41136  SlogP: 6.14004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018647  Sterimol/B1: 2.93547  Sterimol/B2: 3.81772  Sterimol/B3: 4.12602
  Sterimol/B4: 6.17505  Sterimol/L: 22.3397 
 
 Surface and Volume Properties
  Accessible surface: 676.343  Positive charged surface: 409.854  Negative charged surface: 252.985  Volume: 387
  Hydrophobic surface: 641.834  Hydrophilic surface: 34.509
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00698992
CHEMBRIDGE-ZINC01836358