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CHEMDIV-ZINC04786761

 MMsINC code: MMs00953625
Type: Neutral
Formula: C24H21N5O2
SMILES:   O(C)c1ccccc1NC(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1cccnc1
InChI:   InChI=1/C24H21N5O2/c1-15-21(23(30)27-18-10-4-6-12-20(18)31-2)22(16-8-7-13-25-14-16)29-19-11-5-3-9-17(19)28-24(29)26-15/h3-14,22H,1-2H3,(H,26,28)(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.39052  SlogP: 4.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126651  Sterimol/B1: 2.51785  Sterimol/B2: 4.05965  Sterimol/B3: 5.4845
  Sterimol/B4: 8.85212  Sterimol/L: 17.2865 
 
 Surface and Volume Properties
  Accessible surface: 664.432  Positive charged surface: 426.828  Negative charged surface: 237.604  Volume: 387.875
  Hydrophobic surface: 563.598  Hydrophilic surface: 100.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.