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ENAMINE-ZINC03339069

 MMsINC code: MMs01381917
Type: Ionized
Formula: C20H28N3O4+
SMILES:   o1cccc1CNC(=O)CNCC([NH+]1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H27N3O4/c1-25-17-6-4-16(5-7-17)19(23-8-11-26-12-9-23)14-21-15-20(24)22-13-18-3-2-10-27-18/h2-7,10,19,21H,8-9,11-15H2,1H3,(H,22,24)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.03278  SlogP: 0.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741564  Sterimol/B1: 2.21153  Sterimol/B2: 3.18378  Sterimol/B3: 4.56079
  Sterimol/B4: 9.65069  Sterimol/L: 19.7279 
 
 Surface and Volume Properties
  Accessible surface: 694.189  Positive charged surface: 498.924  Negative charged surface: 195.265  Volume: 376
  Hydrophobic surface: 591.306  Hydrophilic surface: 102.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01381916
ENAMINE-ZINC03339069