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CHEMDIV-ZINC04110442

 MMsINC code: MMs00926867
Type: Ionized
Formula: C23H34N3O3+
SMILES:   O1CC[NH+](CC1)CCCN1C(c2c(cccc2)C1=O)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C23H33N3O3/c1-17-7-9-18(10-8-17)24-22(27)21-19-5-2-3-6-20(19)23(28)26(21)12-4-11-25-13-15-29-16-14-25/h2-3,5-6,17-18,21H,4,7-16H2,1H3,(H,24,27)/p+1/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.0731  SlogP: 1.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930125  Sterimol/B1: 2.54573  Sterimol/B2: 3.24323  Sterimol/B3: 5.69604
  Sterimol/B4: 9.45503  Sterimol/L: 18.3462 
 
 Surface and Volume Properties
  Accessible surface: 711.182  Positive charged surface: 534.194  Negative charged surface: 176.988  Volume: 410.5
  Hydrophobic surface: 590.908  Hydrophilic surface: 120.274
 
 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:


MMs00926866
CHEMDIV-ZINC04110442