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CHEMDIV-ZINC06876159

 MMsINC code: MMs01051359
Type: Ionized
Formula: C21H26N3O4+
SMILES:   o1c(ccc1C[NH+]1CCOCC1)CNC(=O)C(N1Cc2c(cccc2)C1=O)C
InChI:   InChI=1/C21H25N3O4/c1-15(24-13-16-4-2-3-5-19(16)21(24)26)20(25)22-12-17-6-7-18(28-17)14-23-8-10-27-11-9-23/h2-7,15H,8-14H2,1H3,(H,22,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -3.85813  SlogP: 1.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578816  Sterimol/B1: 2.19571  Sterimol/B2: 2.64663  Sterimol/B3: 5.55885
  Sterimol/B4: 8.29158  Sterimol/L: 19.0429 
 
 Surface and Volume Properties
  Accessible surface: 672.095  Positive charged surface: 484.86  Negative charged surface: 187.235  Volume: 376.125
  Hydrophobic surface: 547.123  Hydrophilic surface: 124.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01051358
CHEMDIV-ZINC06876159