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ASINEX-ZINC05014441

 MMsINC code: MMs00435706
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCCC(=O)[O-])C1=O)c1ccc(N(C)C
)cc1
InChI:   InChI=1/C24H26N2O5/c1-15-6-8-17(9-7-15)22(29)20-21(16-10-12-18(13-11-16)25(2)3)26(24(31)23(20)30)14-4-5-19(27)28/h6-13,21,29H,4-5,14H2,1-3H3,(H,27,28)/p-1/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -4.60391  SlogP: 2.10832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.331067  Sterimol/B1: 2.7157  Sterimol/B2: 3.25064  Sterimol/B3: 7.52251
  Sterimol/B4: 9.2889  Sterimol/L: 14.5593 
 
 Surface and Volume Properties
  Accessible surface: 684.339  Positive charged surface: 439.887  Negative charged surface: 244.452  Volume: 405.5
  Hydrophobic surface: 475.398  Hydrophilic surface: 208.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00435702
ASINEX-ZINC05014441