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CHEMDIV-ZINC06767920

 MMsINC code: MMs01017485
Type: Neutral
Formula: C21H23N5O3
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)Nc2n(nc(c12)C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C21H23N5O3/c1-11-8-12(2)23-21(22-11)26-20-19(13(3)25-26)15(10-18(27)24-20)14-6-7-16(28-4)17(9-14)29-5/h6-9,15H,10H2,1-5H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.30592  SlogP: 3.07886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147896  Sterimol/B1: 3.14254  Sterimol/B2: 3.94599  Sterimol/B3: 5.43675
  Sterimol/B4: 8.21678  Sterimol/L: 16.8495 
 
 Surface and Volume Properties
  Accessible surface: 667.077  Positive charged surface: 469.63  Negative charged surface: 197.447  Volume: 371.375
  Hydrophobic surface: 563.273  Hydrophilic surface: 103.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.