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ASINEX-ZINC04926404

 MMsINC code: MMs00404697
Type: Ionized
Formula: C24H34N3O3+
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C24H33N3O3/c1-5-29-20-10-11-23(30-6-2)21(16-20)25-24(28)17-26-12-14-27(15-13-26)22-9-7-8-18(3)19(22)4/h7-11,16H,5-6,12-15,17H2,1-4H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.72063  SlogP: 2.44444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490374  Sterimol/B1: 1.969  Sterimol/B2: 3.66172  Sterimol/B3: 4.9383
  Sterimol/B4: 12.1088  Sterimol/L: 19.6387 
 
 Surface and Volume Properties
  Accessible surface: 767.757  Positive charged surface: 568.305  Negative charged surface: 199.452  Volume: 430.5
  Hydrophobic surface: 655.45  Hydrophilic surface: 112.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00404696
ASINEX-ZINC04926404