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ASINEX-ZINC04859658

 MMsINC code: MMs00386899
Type: Neutral
Formula: C27H27N
SMILES:   N12C3C(CCCC3c3c1cccc3)C(CC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H27N/c1-3-10-19(11-4-1)24-18-26(20-12-5-2-6-13-20)28-25-17-8-7-14-21(25)22-15-9-16-23(24)27(22)28/h1-8,10-14,17,22-24,26-27H,9,15-16,18H2/t22-,23-,24-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=286.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.52 g/mol  logS: -6.33709  SlogP: 6.7832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232592  Sterimol/B1: 4.26336  Sterimol/B2: 4.28415  Sterimol/B3: 4.48649
  Sterimol/B4: 5.37919  Sterimol/L: 15.483 
 
 Surface and Volume Properties
  Accessible surface: 562.354  Positive charged surface: 362.573  Negative charged surface: 199.782  Volume: 369.375
  Hydrophobic surface: 553.381  Hydrophilic surface: 8.9730000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.