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ANALYTICONDISCOVERY-ZINC05438273

 MMsINC code: MMs00038251
Type: Ionized
Formula: C28H29N4O3+
SMILES:   O1C2C(OCC2[NH2+]Cc2ccc(cc2)-c2ccccc2)C(n2nnc(c2)COc2ccccc2)C
1
InChI:   InChI=1/C28H28N4O3/c1-3-7-21(8-4-1)22-13-11-20(12-14-22)15-29-25-18-34-28-26(19-35-27(25)28)32-16-23(30-31-32)17-33-24-9-5-2-6-10-24/h1-14,16,25-29H,15,17-19H2/p+1/t25-,26-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.565 g/mol  logS: -5.72618  SlogP: 3.6233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367436  Sterimol/B1: 3.47006  Sterimol/B2: 3.99789  Sterimol/B3: 4.04753
  Sterimol/B4: 10.1944  Sterimol/L: 21.6362 
 
 Surface and Volume Properties
  Accessible surface: 823.263  Positive charged surface: 513.171  Negative charged surface: 305.657  Volume: 460.625
  Hydrophobic surface: 709.476  Hydrophilic surface: 113.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00038250
ANALYTICONDISCOVERY-ZINC05438273