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ASINEX-ZINC05014441

 MMsINC code: MMs00435708
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O=C1C(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/h6-13,20-21H,4-5,14H2,1-3H3,(H,27,28)/p-1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -4.50225  SlogP: 1.63812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124722  Sterimol/B1: 4.06341  Sterimol/B2: 4.08003  Sterimol/B3: 6.4296
  Sterimol/B4: 7.56599  Sterimol/L: 17.4484 
 
 Surface and Volume Properties
  Accessible surface: 717.427  Positive charged surface: 444.627  Negative charged surface: 272.8  Volume: 408.25
  Hydrophobic surface: 526.616  Hydrophilic surface: 190.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00435702
ASINEX-ZINC05014441