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ASINEX-ZINC04859661

 MMsINC code: MMs00386901
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)=167.772 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: 0.136447  Sterimol/B1: 3.45237  Sterimol/B2: 3.94985  Sterimol/B3: 4.48857
  Sterimol/B4: 7.47753  Sterimol/L: 14.9544 
 
 Surface and Volume Properties
  Accessible surface: 606.154  Positive charged surface: 379.974  Negative charged surface: 226.181  Volume: 384.875
  Hydrophobic surface: 604.025  Hydrophilic surface: 2.129
 
 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.