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PUBCHEM-ZINC05934385

 MMsINC code: MMs03452174
Type: Ionized
Formula: C28H33N2O2+
SMILES:   O(CC[NH+]1CCCCC1)c1ccc(cc1)C1N(CCc2c1ccc(O)c2)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/p+1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -5.34804  SlogP: 4.08737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900857  Sterimol/B1: 2.55578  Sterimol/B2: 3.63426  Sterimol/B3: 4.19655
  Sterimol/B4: 12.4831  Sterimol/L: 17.1279 
 
 Surface and Volume Properties
  Accessible surface: 751.079  Positive charged surface: 544.686  Negative charged surface: 206.393  Volume: 446.125
  Hydrophobic surface: 676.653  Hydrophilic surface: 74.426
 
 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:


MMs03452173
PUBCHEM-ZINC05934385