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ASINEX-ZINC05002470

 MMsINC code: MMs00431831
Type: Ionized
Formula: C27H32NO+
SMILES:   OC1(CC([NH+](C)C(C1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO/c1-20(2)25-26(22-15-9-5-10-16-22)28(3)24(21-13-7-4-8-14-21)19-27(25,29)23-17-11-6-12-18-23/h4-18,20,24-26,29H,19H2,1-3H3/p+1/t24-,25+,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.559 g/mol  logS: -6.34979  SlogP: 5.0499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250744  Sterimol/B1: 2.54653  Sterimol/B2: 6.05582  Sterimol/B3: 6.17447
  Sterimol/B4: 8.70076  Sterimol/L: 14.3352 
 
 Surface and Volume Properties
  Accessible surface: 647.76  Positive charged surface: 418.388  Negative charged surface: 229.372  Volume: 422.375
  Hydrophobic surface: 580.171  Hydrophilic surface: 67.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00431830
ASINEX-ZINC05002470