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COMGENEX-ZINC06775621

 MMsINC code: MMs01207807
Type: Neutral
Formula: C21H28N3O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)NCC(C)C
InChI:   InChI=1/C21H27N3O3/c1-15(2)13-22-20(25)14-24-9-8-23-7-3-4-17(23)21(24)16-5-6-18-19(12-16)27-11-10-26-18/h3-7,12,15,21H,8-11,13-14H2,1-2H3,(H,22,25)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -2.79175  SlogP: 1.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108426  Sterimol/B1: 3.27999  Sterimol/B2: 4.57894  Sterimol/B3: 6.71103
  Sterimol/B4: 7.39538  Sterimol/L: 16.0908 
 
 Surface and Volume Properties
  Accessible surface: 653.218  Positive charged surface: 495.992  Negative charged surface: 157.225  Volume: 374.125
  Hydrophobic surface: 529.858  Hydrophilic surface: 123.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01207808
COMGENEX-ZINC06775621