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CHEMBRIDGE-ZINC01179410

 MMsINC code: MMs00681604
Type: Ionized
Formula: C21H28N3O3+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCC(CC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C21H27N3O3/c1-26-19-6-7-20(27-2)17(13-19)15-24-11-8-16(9-12-24)21(25)23-14-18-5-3-4-10-22-18/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -2.47681  SlogP: 1.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101165  Sterimol/B1: 2.18246  Sterimol/B2: 4.4879  Sterimol/B3: 5.70388
  Sterimol/B4: 7.02968  Sterimol/L: 19.5777 
 
 Surface and Volume Properties
  Accessible surface: 685.776  Positive charged surface: 538.118  Negative charged surface: 147.658  Volume: 377.875
  Hydrophobic surface: 608.488  Hydrophilic surface: 77.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00681603
CHEMBRIDGE-ZINC01179410