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ASINEX-ZINC04859646

 MMsINC code: MMs00386888
Type: Neutral
Formula: C21H21N5O3
SMILES:   O(C)c1ccccc1NCC(=O)N\N=C/1\c2c(N(CCCC#N)C\1=O)cccc2
InChI:   InChI=1/C21H21N5O3/c1-29-18-11-5-3-9-16(18)23-14-19(27)24-25-20-15-8-2-4-10-17(15)26(21(20)28)13-7-6-12-22/h2-5,8-11,23H,6-7,13-14H2,1H3,(H,24,27)/b25-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.41623  SlogP: 2.27798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165915  Sterimol/B1: 3.48589  Sterimol/B2: 3.88231  Sterimol/B3: 4.53859
  Sterimol/B4: 8.00419  Sterimol/L: 18.7776 
 
 Surface and Volume Properties
  Accessible surface: 707.915  Positive charged surface: 456.452  Negative charged surface: 251.462  Volume: 373
  Hydrophobic surface: 505.576  Hydrophilic surface: 202.339
 
 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.