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ENAMINE-ZINC06581892

 MMsINC code: MMs01677034
Type: Neutral
Formula: C21H26ClN2O3+
SMILES:   Clc1cc(NC(=O)C([NH+]2CC(OC(C2)C)C)c2ccccc2)ccc1OC
InChI:   InChI=1/C21H25ClN2O3/c1-14-12-24(13-15(2)27-14)20(16-7-5-4-6-8-16)21(25)23-17-9-10-19(26-3)18(22)11-17/h4-11,14-15,20H,12-13H2,1-3H3,(H,23,25)/p+1/t14-,15+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.903 g/mol  logS: -4.95894  SlogP: 2.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122669  Sterimol/B1: 2.13069  Sterimol/B2: 2.52119  Sterimol/B3: 5.91777
  Sterimol/B4: 10.9249  Sterimol/L: 17.4724 
 
 Surface and Volume Properties
  Accessible surface: 685.523  Positive charged surface: 445.683  Negative charged surface: 239.84  Volume: 380.25
  Hydrophobic surface: 604.394  Hydrophilic surface: 81.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs01677035
ENAMINE-ZINC06581892