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ASINEX-ZINC04537145

 MMsINC code: MMs00349878
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,19-20H,4,12-14H2,1-3H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.95566  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868669  Sterimol/B1: 2.28319  Sterimol/B2: 3.9725  Sterimol/B3: 4.53953
  Sterimol/B4: 7.95875  Sterimol/L: 18.5234 
 
 Surface and Volume Properties
  Accessible surface: 691.082  Positive charged surface: 506.317  Negative charged surface: 184.765  Volume: 407.875
  Hydrophobic surface: 489.986  Hydrophilic surface: 201.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00349870
ASINEX-ZINC04537145