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COMGENEX-ZINC06775027

 MMsINC code: MMs01207145
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)NC(C)C
InChI:   InChI=1/C20H25N3O3/c1-14(2)21-19(24)13-23-9-8-22-7-3-4-16(22)20(23)15-5-6-17-18(12-15)26-11-10-25-17/h3-7,12,14,20H,8-11,13H2,1-2H3,(H,21,24)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.71542  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986872  Sterimol/B1: 3.21183  Sterimol/B2: 3.4506  Sterimol/B3: 4.43926
  Sterimol/B4: 10.1331  Sterimol/L: 14.9757 
 
 Surface and Volume Properties
  Accessible surface: 632.518  Positive charged surface: 468.543  Negative charged surface: 163.976  Volume: 354.625
  Hydrophobic surface: 508.063  Hydrophilic surface: 124.455
 
 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


MMs01207146
COMGENEX-ZINC06775027