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ENAMINE-ZINC06581153

 MMsINC code: MMs01676859
Type: Neutral
Formula: C25H28N3O3+
SMILES:   O(C)c1ccc(NC(=O)c2ccc(NC(=O)C[NH+](Cc3ccccc3C)C)cc2)cc1
InChI:   InChI=1/C25H27N3O3/c1-18-6-4-5-7-20(18)16-28(2)17-24(29)26-21-10-8-19(9-11-21)25(30)27-22-12-14-23(31-3)15-13-22/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.72266  SlogP: 3.17572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255827  Sterimol/B1: 2.37053  Sterimol/B2: 2.64152  Sterimol/B3: 5.19574
  Sterimol/B4: 6.19202  Sterimol/L: 25.8064 
 
 Surface and Volume Properties
  Accessible surface: 757.827  Positive charged surface: 501.364  Negative charged surface: 256.463  Volume: 425.75
  Hydrophobic surface: 650.22  Hydrophilic surface: 107.607
 
 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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Ions/Tautomers related molecules


MMs01676860
ENAMINE-ZINC06581153