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CHEMDIV-ZINC03665846

 MMsINC code: MMs00916159
Type: Ionized
Formula: C19H22ClN4O3+
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](C)C)cc1
InChI:   InChI=1/C19H21ClN4O3/c1-23(2)12-11-21-17(25)19(27)15-5-3-4-6-16(15)22-18(26)24(19)14-9-7-13(20)8-10-14/h3-10,27H,11-12H2,1-2H3,(H,21,25)(H,22,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -3.90224  SlogP: 1.1094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179806  Sterimol/B1: 3.51757  Sterimol/B2: 4.106  Sterimol/B3: 6.26372
  Sterimol/B4: 9.17176  Sterimol/L: 13.5604 
 
 Surface and Volume Properties
  Accessible surface: 626.349  Positive charged surface: 393.707  Negative charged surface: 232.642  Volume: 360.625
  Hydrophobic surface: 464.394  Hydrophilic surface: 161.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00916158
CHEMDIV-ZINC03665846