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ENAMINE-ZINC03244438

 MMsINC code: MMs01326731
Type: Ionized
Formula: C22H30N3O2+
SMILES:   O(CC(=O)NC(C([NH+]1CCN(CC1)C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-18(23-21(26)17-27-20-11-7-4-8-12-20)22(19-9-5-3-6-10-19)25-15-13-24(2)14-16-25/h3-12,18,22H,13-17H2,1-2H3,(H,23,26)/p+1/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -3.62317  SlogP: 1.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898777  Sterimol/B1: 2.00941  Sterimol/B2: 3.30856  Sterimol/B3: 5.79244
  Sterimol/B4: 7.36934  Sterimol/L: 19.3928 
 
 Surface and Volume Properties
  Accessible surface: 671.463  Positive charged surface: 478.669  Negative charged surface: 192.794  Volume: 388.5
  Hydrophobic surface: 609.141  Hydrophilic surface: 62.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01326730
ENAMINE-ZINC03244438