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PUBCHEM-ZINC02000950

 MMsINC code: MMs02843242
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(CC[NH+]1CCCCC1)c1cc(N2C(=O)C3C(CC=CC3)C2=O)ccc1
InChI:   InChI=1/C21H26N2O3/c24-20-18-9-2-3-10-19(18)21(25)23(20)16-7-6-8-17(15-16)26-14-13-22-11-4-1-5-12-22/h2-3,6-8,15,18-19H,1,4-5,9-14H2/p+1/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -2.62662  SlogP: 1.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639755  Sterimol/B1: 2.46464  Sterimol/B2: 3.3418  Sterimol/B3: 4.47168
  Sterimol/B4: 8.42494  Sterimol/L: 16.7981 
 
 Surface and Volume Properties
  Accessible surface: 640.982  Positive charged surface: 468.852  Negative charged surface: 172.13  Volume: 357.375
  Hydrophobic surface: 531.099  Hydrophilic surface: 109.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02843241
PUBCHEM-ZINC02000950