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ENAMINE-ZINC04979901

 MMsINC code: MMs01571746
Type: Ionized
Formula: C22H30N3O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C22H29N3O3/c1-3-6-18-8-9-20(21(15-18)27-2)28-17-19(26)16-24-11-13-25(14-12-24)22-7-4-5-10-23-22/h3-5,7-10,15,19,26H,1,6,11-14,16-17H2,2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.55192  SlogP: 0.96347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340207  Sterimol/B1: 2.38571  Sterimol/B2: 3.40671  Sterimol/B3: 4.46517
  Sterimol/B4: 7.76597  Sterimol/L: 23.0332 
 
 Surface and Volume Properties
  Accessible surface: 727.406  Positive charged surface: 568.245  Negative charged surface: 159.161  Volume: 397.5
  Hydrophobic surface: 604.488  Hydrophilic surface: 122.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01571744
ENAMINE-ZINC04979901