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ASINEX-ZINC04848292

 MMsINC code: MMs00378679
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(CCNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C23H30N4O4/c1-17(2)18-7-9-19(10-8-18)27(16-22(29)25-14-15-31-3)23(30)12-11-21(28)26-20-6-4-5-13-24-20/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.11394  SlogP: 2.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513256  Sterimol/B1: 2.9154  Sterimol/B2: 3.08017  Sterimol/B3: 4.57478
  Sterimol/B4: 10.7974  Sterimol/L: 21.6171 
 
 Surface and Volume Properties
  Accessible surface: 786.692  Positive charged surface: 585.672  Negative charged surface: 201.02  Volume: 424.875
  Hydrophobic surface: 612.694  Hydrophilic surface: 173.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.