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ENAMINE-ZINC05446589

 MMsINC code: MMs01614660
Type: Ionized
Formula: C21H30N3O4+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H29N3O4/c1-26-19-7-6-17(13-20(19)27-2)15-28-16-18(25)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,25H,9-12,14-16H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -2.19651  SlogP: 0.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503943  Sterimol/B1: 2.35652  Sterimol/B2: 4.75858  Sterimol/B3: 5.21768
  Sterimol/B4: 5.86228  Sterimol/L: 22.389 
 
 Surface and Volume Properties
  Accessible surface: 723.068  Positive charged surface: 599.702  Negative charged surface: 123.365  Volume: 392.375
  Hydrophobic surface: 633.713  Hydrophilic surface: 89.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01614659
ENAMINE-ZINC05446589