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ASINEX-ZINC04309511

 MMsINC code: MMs00323916
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(C)c1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-5-26(6-2)15-16-27-22(18-11-13-20(31-4)14-12-18)21(24(29)25(27)30)23(28)19-9-7-17(3)8-10-19/h7-14,21-22H,5-6,15-16H2,1-4H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.81316  SlogP: 1.97532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116302  Sterimol/B1: 2.64924  Sterimol/B2: 5.44858  Sterimol/B3: 6.39691
  Sterimol/B4: 10.1203  Sterimol/L: 17.7388 
 
 Surface and Volume Properties
  Accessible surface: 751.789  Positive charged surface: 495.179  Negative charged surface: 256.61  Volume: 433.5
  Hydrophobic surface: 601.443  Hydrophilic surface: 150.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00323912
ASINEX-ZINC04309511