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NCID-ZINC04803438

 MMsINC code: MMs02408012
Type: Ionized
Formula: C29H39BrNO+
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)C([NH+](CCCCCC)CCCCCC)C)cccc2
InChI:   InChI=1/C29H38BrNO/c1-4-6-8-12-18-31(19-13-9-7-5-2)22(3)29(32)24-17-16-23-21-28(30)26-15-11-10-14-25(26)27(23)20-24/h10-11,14-17,20-22H,4-9,12-13,18-19H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.541 g/mol  logS: -10.8859  SlogP: 7.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630103  Sterimol/B1: 2.28806  Sterimol/B2: 3.90161  Sterimol/B3: 4.80375
  Sterimol/B4: 13.2735  Sterimol/L: 21.0442 
 
 Surface and Volume Properties
  Accessible surface: 850.966  Positive charged surface: 528.407  Negative charged surface: 302.608  Volume: 499.625
  Hydrophobic surface: 761.552  Hydrophilic surface: 89.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02408011
NCID-ZINC04803438