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IBS-ZINC02286013

 MMsINC code: MMs01823923
Type: Ionized
Formula: C20H24NO+
SMILES:   OC1C2CCCC1C([NH2+]C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO/c22-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)21-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-22H,7,12-13H2/p+1/t16-,17+,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.418 g/mol  logS: -4.03545  SlogP: 3.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175645  Sterimol/B1: 2.78217  Sterimol/B2: 3.44244  Sterimol/B3: 4.359
  Sterimol/B4: 7.56036  Sterimol/L: 14.6031 
 
 Surface and Volume Properties
  Accessible surface: 524.746  Positive charged surface: 347.086  Negative charged surface: 177.66  Volume: 312.875
  Hydrophobic surface: 476.394  Hydrophilic surface: 48.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01823922
IBS-ZINC02286013