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PUBCHEM-ZINC06426268

 MMsINC code: MMs03725832
Type: Neutral
Formula: C26H27N3
SMILES:   n1c2c(cccc2)c(NCCCN(C)C)cc1\C=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H27N3/c1-29(2)18-8-17-27-26-19-22(28-25-14-6-5-13-24(25)26)16-15-21-11-7-10-20-9-3-4-12-23(20)21/h3-7,9-16,19H,8,17-18H2,1-2H3,(H,27,28)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.523 g/mol  logS: -6.14762  SlogP: 5.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101216  Sterimol/B1: 2.44633  Sterimol/B2: 3.04946  Sterimol/B3: 3.82804
  Sterimol/B4: 10.8888  Sterimol/L: 20.7475 
 
 Surface and Volume Properties
  Accessible surface: 723.913  Positive charged surface: 466.41  Negative charged surface: 240.421  Volume: 407.125
  Hydrophobic surface: 690.338  Hydrophilic surface: 33.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03725833
PUBCHEM-ZINC06426268