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ENAMINE-ZINC02649496

 MMsINC code: MMs01274361
Type: Neutral
Formula: C24H26N3O3+
SMILES:   O(C)c1ccc(NC(=O)c2ccccc2NC(=O)C[NH2+]CCc2ccccc2)cc1
InChI:   InChI=1/C24H25N3O3/c1-30-20-13-11-19(12-14-20)26-24(29)21-9-5-6-10-22(21)27-23(28)17-25-16-15-18-7-3-2-4-8-18/h2-14,25H,15-17H2,1H3,(H,26,29)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.17926  SlogP: 2.69207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267235  Sterimol/B1: 2.32709  Sterimol/B2: 3.33633  Sterimol/B3: 3.99093
  Sterimol/B4: 13.3244  Sterimol/L: 19.5522 
 
 Surface and Volume Properties
  Accessible surface: 761.827  Positive charged surface: 493.749  Negative charged surface: 268.078  Volume: 407.625
  Hydrophobic surface: 657.018  Hydrophilic surface: 104.809
 
 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


MMs01274362
ENAMINE-ZINC02649496