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ENAMINE-ZINC03363699

 MMsINC code: MMs01397388
Type: Neutral
Formula: C19H26N3O3+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)COc1c2ncccc2ccc1)(C)C
InChI:   InChI=1/C19H25N3O3/c1-19(2,22-9-11-24-12-10-22)14-21-17(23)13-25-16-7-3-5-15-6-4-8-20-18(15)16/h3-8H,9-14H2,1-2H3,(H,21,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.01577  SlogP: 0.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678225  Sterimol/B1: 2.25425  Sterimol/B2: 3.16956  Sterimol/B3: 5.51111
  Sterimol/B4: 6.84967  Sterimol/L: 15.8248 
 
 Surface and Volume Properties
  Accessible surface: 608.862  Positive charged surface: 464.489  Negative charged surface: 138.706  Volume: 344.75
  Hydrophobic surface: 519.775  Hydrophilic surface: 89.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01397389
ENAMINE-ZINC03363699