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CHEMBLOCK-ZINC04785217

 MMsINC code: MMs00580206
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(CC)c1cc(N2C(=O)C([NH+]3CCC(CC3)c3ccccc3)CC2=O)ccc1
InChI:   InChI=1/C23H26N2O3/c1-2-28-20-10-6-9-19(15-20)25-22(26)16-21(23(25)27)24-13-11-18(12-14-24)17-7-4-3-5-8-17/h3-10,15,18,21H,2,11-14,16H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.40645  SlogP: 2.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445721  Sterimol/B1: 2.1149  Sterimol/B2: 3.7042  Sterimol/B3: 3.96786
  Sterimol/B4: 9.43727  Sterimol/L: 19.6583 
 
 Surface and Volume Properties
  Accessible surface: 680.715  Positive charged surface: 455.003  Negative charged surface: 225.712  Volume: 383.875
  Hydrophobic surface: 576.166  Hydrophilic surface: 104.549
 
 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:


MMs00580205
CHEMBLOCK-ZINC04785217