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ASINEX-ZINC04388908

 MMsINC code: MMs00332437
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(C(=O)c1ccccc1NC(=O)C[NH+]1CCC(NC(=O)c2ccc(cc2)C)CC1)C
InChI:   InChI=1/C23H27N3O4/c1-16-7-9-17(10-8-16)22(28)24-18-11-13-26(14-12-18)15-21(27)25-20-6-4-3-5-19(20)23(29)30-2/h3-10,18H,11-15H2,1-2H3,(H,24,28)(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.80897  SlogP: 1.19742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255025  Sterimol/B1: 3.3581  Sterimol/B2: 4.0491  Sterimol/B3: 4.78449
  Sterimol/B4: 5.54967  Sterimol/L: 23.2668 
 
 Surface and Volume Properties
  Accessible surface: 742.82  Positive charged surface: 511.81  Negative charged surface: 231.009  Volume: 405.75
  Hydrophobic surface: 626.193  Hydrophilic surface: 116.627
 
 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:


MMs00332436
ASINEX-ZINC04388908