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NCID-ZINC01639760

 MMsINC code: MMs02281925
Type: Ionized
Formula: C30H32NO2+
SMILES:   O(CC[NH+]1CCCC1)c1ccc(cc1)C1=CC(=O)CC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H31NO2/c32-26-21-28(23-9-3-1-4-10-23)30(25-11-5-2-6-12-25)29(22-26)24-13-15-27(16-14-24)33-20-19-31-17-7-8-18-31/h1-6,9-16,22,28,30H,7-8,17-21H2/p+1/t28-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.591 g/mol  logS: -6.43353  SlogP: 4.6679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111225  Sterimol/B1: 3.2072  Sterimol/B2: 4.54045  Sterimol/B3: 6.6559
  Sterimol/B4: 7.33917  Sterimol/L: 19.4615 
 
 Surface and Volume Properties
  Accessible surface: 758.206  Positive charged surface: 522.479  Negative charged surface: 235.727  Volume: 462.75
  Hydrophobic surface: 685.779  Hydrophilic surface: 72.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02281924
NCID-ZINC01639760