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PUBCHEM-ZINC02905179

 MMsINC code: MMs02957017
Type: Neutral
Formula: C28H28N4
SMILES:   n1c2c(n(c1)CC#CCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C28H28N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-23-29-26-15-7-8-16-27(26)32/h1-8,11-16,23,28H,17-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.56 g/mol  logS: -6.10725  SlogP: 4.80881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106081  Sterimol/B1: 2.25798  Sterimol/B2: 4.34076  Sterimol/B3: 5.08594
  Sterimol/B4: 9.29452  Sterimol/L: 18.5697 
 
 Surface and Volume Properties
  Accessible surface: 753.237  Positive charged surface: 497.997  Negative charged surface: 255.239  Volume: 438
  Hydrophobic surface: 683.986  Hydrophilic surface: 69.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02957018
PUBCHEM-ZINC02905179