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COMGENEX-ZINC04357866

 MMsINC code: MMs01132425
Type: Ionized
Formula: C28H39N2O2+
SMILES:   O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)c1ccccc1C
InChI:   InChI=1/C28H38N2O2/c1-22(2)15-17-29(20-27(31)21-32-28-14-8-6-11-24(28)4)19-26-13-9-16-30(26)18-25-12-7-5-10-23(25)3/h5-14,16,22,27,31H,15,17-21H2,1-4H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.632 g/mol  logS: -5.32598  SlogP: 4.55694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111666  Sterimol/B1: 3.74683  Sterimol/B2: 4.00522  Sterimol/B3: 4.21116
  Sterimol/B4: 11.3301  Sterimol/L: 18.0906 
 
 Surface and Volume Properties
  Accessible surface: 770.476  Positive charged surface: 514.991  Negative charged surface: 255.485  Volume: 480.75
  Hydrophobic surface: 684.041  Hydrophilic surface: 86.435
 
 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: 0
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Parent related molecule:


MMs01132424
COMGENEX-ZINC04357866