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COMGENEX-ZINC06677057

 MMsINC code: MMs01179480
Type: Neutral
Formula: C24H26N3O3+
SMILES:   O1c2c(OCC1CN(C(=O)C1CC1c1ccccc1)Cc1[nH+]ccn1C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-26-12-11-25-23(26)15-27(14-18-16-29-21-9-5-6-10-22(21)30-18)24(28)20-13-19(20)17-7-3-2-4-8-17/h2-12,18-20H,13-16H2,1H3/p+1/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -3.58564  SlogP: 3.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13944  Sterimol/B1: 2.483  Sterimol/B2: 3.80972  Sterimol/B3: 4.92564
  Sterimol/B4: 9.65127  Sterimol/L: 17.3667 
 
 Surface and Volume Properties
  Accessible surface: 668.522  Positive charged surface: 489.05  Negative charged surface: 179.472  Volume: 404.75
  Hydrophobic surface: 559.948  Hydrophilic surface: 108.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs01179481
COMGENEX-ZINC06677057