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COMGENEX-ZINC04346409

 MMsINC code: MMs01131665
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C([NH2+]CCC)CC
InChI:   InChI=1/C21H25N3O2/c1-4-14-22-16(5-2)20-23-17-11-7-6-10-15(17)21(25)24(20)18-12-8-9-13-19(18)26-3/h6-13,16,22H,4-5,14H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.76021  SlogP: 3.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41747  Sterimol/B1: 2.56993  Sterimol/B2: 3.63817  Sterimol/B3: 7.21311
  Sterimol/B4: 11.1923  Sterimol/L: 12.8724 
 
 Surface and Volume Properties
  Accessible surface: 618.523  Positive charged surface: 423.061  Negative charged surface: 195.462  Volume: 364.375
  Hydrophobic surface: 536.823  Hydrophilic surface: 81.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01131664
COMGENEX-ZINC04346409