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IBS-ZINC01823120

 MMsINC code: MMs01777419
Type: Neutral
Formula: C24H21N5O2
SMILES:   O(Cc1ccc(cc1)C)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C/c1cccnc1
InChI:   InChI=1/C24H21N5O2/c1-17-8-10-18(11-9-17)16-31-23-7-3-2-6-20(23)21-13-22(28-27-21)24(30)29-26-15-19-5-4-12-25-14-19/h2-15H,16H2,1H3,(H,27,28)(H,29,30)/b26-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.55635  SlogP: 4.38942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513186  Sterimol/B1: 2.18272  Sterimol/B2: 3.48869  Sterimol/B3: 3.90453
  Sterimol/B4: 12.884  Sterimol/L: 16.3984 
 
 Surface and Volume Properties
  Accessible surface: 717.948  Positive charged surface: 442.435  Negative charged surface: 275.513  Volume: 397.75
  Hydrophobic surface: 570.307  Hydrophilic surface: 147.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.