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CHEMSTAR-ZINC04015318

 MMsINC code: MMs01086817
Type: Tautomer
Formula: C28H35N3
SMILES:   [nH]1c(-c2ccccc2)c(CN2CCCCC2)c(CN2CCCCC2)c1-c1ccccc1
InChI:   InChI=1/C28H35N3/c1-5-13-23(14-6-1)27-25(21-30-17-9-3-10-18-30)26(22-31-19-11-4-12-20-31)28(29-27)24-15-7-2-8-16-24/h1-2,5-8,13-16,29H,3-4,9-12,17-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.609 g/mol  logS: -5.86966  SlogP: 6.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28977  Sterimol/B1: 2.90483  Sterimol/B2: 3.30179  Sterimol/B3: 7.33201
  Sterimol/B4: 8.51146  Sterimol/L: 14.1943 
 
 Surface and Volume Properties
  Accessible surface: 719.761  Positive charged surface: 516.269  Negative charged surface: 203.492  Volume: 442.625
  Hydrophobic surface: 692.405  Hydrophilic surface: 27.356
 
 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: 0
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Parent related molecule:


MMs01086816
CHEMSTAR-ZINC04015318