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ENAMINE-ZINC03331046

 MMsINC code: MMs01376704
Type: Neutral
Formula: C19H26N3O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cccnc1OCC
InChI:   InChI=1/C19H25N3O3/c1-2-24-19-15(8-6-10-20-19)18(23)21-14-16(17-9-7-13-25-17)22-11-4-3-5-12-22/h6-10,13,16H,2-5,11-12,14H2,1H3,(H,21,23)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.10884  SlogP: 1.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187736  Sterimol/B1: 2.83808  Sterimol/B2: 4.13495  Sterimol/B3: 5.90457
  Sterimol/B4: 7.95761  Sterimol/L: 14.3699 
 
 Surface and Volume Properties
  Accessible surface: 602.54  Positive charged surface: 460.872  Negative charged surface: 141.668  Volume: 346.25
  Hydrophobic surface: 548.774  Hydrophilic surface: 53.766
 
 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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Ions/Tautomers related molecules


MMs01376705
ENAMINE-ZINC03331046