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COMGENEX-ZINC06775620

 MMsINC code: MMs01207805
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8981 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: 0.07967  Sterimol/B1: 3.8446  Sterimol/B2: 4.04412  Sterimol/B3: 6.13815
  Sterimol/B4: 6.97521  Sterimol/L: 16.5585 
 
 Surface and Volume Properties
  Accessible surface: 658.126  Positive charged surface: 493.016  Negative charged surface: 165.11  Volume: 373.625
  Hydrophobic surface: 527.681  Hydrophilic surface: 130.445
 
 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


MMs01207806
COMGENEX-ZINC06775620