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IBS-ZINC02138166

 MMsINC code: MMs01794286
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C27H27N3O/c1-18-11-13-20(14-12-18)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-19-7-3-2-4-8-19/h5-7,9-14,17,29H,2-4,8,15-16H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.39882  SlogP: 6.31182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284391  Sterimol/B1: 1.99214  Sterimol/B2: 3.38059  Sterimol/B3: 3.65248
  Sterimol/B4: 13.0718  Sterimol/L: 19.955 
 
 Surface and Volume Properties
  Accessible surface: 743.03  Positive charged surface: 456.676  Negative charged surface: 269.386  Volume: 416.375
  Hydrophobic surface: 660.22  Hydrophilic surface: 82.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.