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ENAMINE-ZINC02634773

 MMsINC code: MMs01264779
Type: Ionized
Formula: C24H24N3O2+
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCC([NH+](C)C)c1ccccc1
InChI:   InChI=1/C24H23N3O2/c1-27(2)22(17-9-4-3-5-10-17)16-25-24(28)19-15-21(23-13-8-14-29-23)26-20-12-7-6-11-18(19)20/h3-15,22H,16H2,1-2H3,(H,25,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -5.72358  SlogP: 3.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714816  Sterimol/B1: 2.42814  Sterimol/B2: 6.10148  Sterimol/B3: 6.31989
  Sterimol/B4: 6.86846  Sterimol/L: 17.9486 
 
 Surface and Volume Properties
  Accessible surface: 675.337  Positive charged surface: 422.937  Negative charged surface: 247.832  Volume: 390.875
  Hydrophobic surface: 586.132  Hydrophilic surface: 89.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01264778
ENAMINE-ZINC02634773