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PUBCHEM-ZINC03687367

 MMsINC code: MMs03041995
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-2-29-21-14-15-25-24(18-21)23(13-6-7-16-27)26(28-25)19-9-8-12-22(17-19)30-20-10-4-3-5-11-20/h3-5,8-12,14-15,17-18,28H,2,6-7,13,16,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -6.3358  SlogP: 5.59047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152406  Sterimol/B1: 4.31646  Sterimol/B2: 4.49153  Sterimol/B3: 6.34048
  Sterimol/B4: 9.80011  Sterimol/L: 17.5981 
 
 Surface and Volume Properties
  Accessible surface: 759.503  Positive charged surface: 531.879  Negative charged surface: 222.908  Volume: 421.5
  Hydrophobic surface: 630.836  Hydrophilic surface: 128.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041994
PUBCHEM-ZINC03687367