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PUBCHEM-ZINC03689821

 MMsINC code: MMs03043273
Type: Neutral
Formula: C28H26N2
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H26N2/c29-17-7-6-12-25-26-19-23(20-8-2-1-3-9-20)15-16-27(26)30-28(25)24-14-13-21-10-4-5-11-22(21)18-24/h1-5,8-11,13-16,18-19,30H,6-7,12,17,29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.53 g/mol  logS: -8.50415  SlogP: 6.93647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685999  Sterimol/B1: 3.62688  Sterimol/B2: 4.4616  Sterimol/B3: 6.12044
  Sterimol/B4: 6.93202  Sterimol/L: 19.7639 
 
 Surface and Volume Properties
  Accessible surface: 719.336  Positive charged surface: 418.745  Negative charged surface: 273.577  Volume: 408
  Hydrophobic surface: 631.102  Hydrophilic surface: 88.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03043274
PUBCHEM-ZINC03689821