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IBS-ZINC04561995

 MMsINC code: MMs01886931
Type: Neutral
Formula: C24H21N5O2
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H21N5O2/c25-14-17(24-26-20-6-2-3-7-21(20)27-24)13-18-15-29(22-8-4-1-5-19(18)22)16-23(30)28-9-11-31-12-10-28/h1-8,13,15H,9-12,16H2,(H,26,27)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -4.81261  SlogP: 3.70698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344095  Sterimol/B1: 2.47608  Sterimol/B2: 3.33664  Sterimol/B3: 3.95354
  Sterimol/B4: 9.84204  Sterimol/L: 19.1905 
 
 Surface and Volume Properties
  Accessible surface: 695.023  Positive charged surface: 430.821  Negative charged surface: 259.136  Volume: 392.625
  Hydrophobic surface: 566.081  Hydrophilic surface: 128.942
 
 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.