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COMGENEX-ZINC06711687

 MMsINC code: MMs01191528
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H31N3O2/c1-19-7-9-20(10-8-19)22(23-18-27(2)24-6-4-3-5-21(23)24)17-25(29)26-11-12-28-13-15-30-16-14-28/h3-10,18,22H,11-17H2,1-2H3,(H,26,29)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -3.93967  SlogP: 2.39922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112309  Sterimol/B1: 2.41476  Sterimol/B2: 4.3294  Sterimol/B3: 5.28414
  Sterimol/B4: 8.7927  Sterimol/L: 19.2254 
 
 Surface and Volume Properties
  Accessible surface: 724.991  Positive charged surface: 535.075  Negative charged surface: 189.352  Volume: 424.625
  Hydrophobic surface: 646.609  Hydrophilic surface: 78.382
 
 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: 1
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Parent related molecule:


MMs01191527
COMGENEX-ZINC06711687