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ASINEX-ZINC04908853

 MMsINC code: MMs00402741
Type: Ionized
Formula: C21H26N3O3+
SMILES:   O(C)c1cc(NC(=O)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)ccc1
InChI:   InChI=1/C21H25N3O3/c1-27-19-9-5-8-18(14-19)22-20(25)15-24-12-10-17(11-13-24)23-21(26)16-6-3-2-4-7-16/h2-9,14,17H,10-13,15H2,1H3,(H,22,25)(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.0037  SlogP: 1.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354541  Sterimol/B1: 3.09078  Sterimol/B2: 3.6073  Sterimol/B3: 4.54984
  Sterimol/B4: 5.57056  Sterimol/L: 22.9407 
 
 Surface and Volume Properties
  Accessible surface: 679.399  Positive charged surface: 473.044  Negative charged surface: 206.355  Volume: 370.375
  Hydrophobic surface: 572.82  Hydrophilic surface: 106.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00402740
ASINEX-ZINC04908853