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ASINEX-ZINC04848275

 MMsINC code: MMs00378662
Type: Neutral
Formula: C23H29FN4O3
SMILES:   Fc1ccc(cc1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCC(C)C
InChI:   InChI=1/C23H29FN4O3/c1-17(2)12-14-26-22(30)16-28(15-18-6-8-19(24)9-7-18)23(31)11-10-21(29)27-20-5-3-4-13-25-20/h3-9,13,17H,10-12,14-16H2,1-2H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.508 g/mol  logS: -4.26538  SlogP: 3.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265083  Sterimol/B1: 2.32128  Sterimol/B2: 2.95897  Sterimol/B3: 3.50841
  Sterimol/B4: 11.1219  Sterimol/L: 22.2682 
 
 Surface and Volume Properties
  Accessible surface: 768.99  Positive charged surface: 506.387  Negative charged surface: 262.603  Volume: 416.875
  Hydrophobic surface: 590.984  Hydrophilic surface: 178.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.