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PUBCHEM-ZINC03738253

 MMsINC code: MMs03065220
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H28N2O2/c1-15(2)11-13-27-20-9-8-16(14-21(20)26-3)22-23-18(10-12-24-22)17-6-4-5-7-19(17)25-23/h4-9,14-15,22,24-25H,10-13H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.15576  SlogP: 3.90577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105066  Sterimol/B1: 2.68247  Sterimol/B2: 3.94364  Sterimol/B3: 6.13358
  Sterimol/B4: 7.85661  Sterimol/L: 18.2593 
 
 Surface and Volume Properties
  Accessible surface: 694.767  Positive charged surface: 525.202  Negative charged surface: 164.175  Volume: 383
  Hydrophobic surface: 591.102  Hydrophilic surface: 103.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03065219
PUBCHEM-ZINC03738253