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IBS-ZINC02305103

 MMsINC code: MMs01828232
Type: Neutral
Formula: C24H21N5O2
SMILES:   O(C)c1ccc(cc1COc1ncccc1)\C=N\N1Cc2[nH]c3c(c2N=C1)cccc3
InChI:   InChI=1/C24H21N5O2/c1-30-22-10-9-17(12-18(22)15-31-23-8-4-5-11-25-23)13-27-29-14-21-24(26-16-29)19-6-2-3-7-20(19)28-21/h2-13,16,28H,14-15H2,1H3/b27-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -4.96617  SlogP: 5.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215599  Sterimol/B1: 1.969  Sterimol/B2: 2.56751  Sterimol/B3: 4.46033
  Sterimol/B4: 11.2597  Sterimol/L: 21.0404 
 
 Surface and Volume Properties
  Accessible surface: 731.525  Positive charged surface: 501.421  Negative charged surface: 224.876  Volume: 394.625
  Hydrophobic surface: 611.023  Hydrophilic surface: 120.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.