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PUBCHEM-ZINC01795412

 MMsINC code: MMs02821056
Type: Neutral
Formula: C21H22N6O2
SMILES:   OCCCc1nc2n(n1)C(C(C(=O)Nc1cccnc1)C(N2)=C)c1ccccc1
InChI:   InChI=1/C21H22N6O2/c1-14-18(20(29)24-16-9-5-11-22-13-16)19(15-7-3-2-4-8-15)27-21(23-14)25-17(26-27)10-6-12-28/h2-5,7-9,11,13,18-19,28H,1,6,10,12H2,(H,24,29)(H,23,25,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.447 g/mol  logS: -3.11496  SlogP: 2.47697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.348618  Sterimol/B1: 2.14257  Sterimol/B2: 4.13882  Sterimol/B3: 7.60854
  Sterimol/B4: 9.80902  Sterimol/L: 14.2878 
 
 Surface and Volume Properties
  Accessible surface: 638.434  Positive charged surface: 449.824  Negative charged surface: 188.611  Volume: 369.5
  Hydrophobic surface: 453.285  Hydrophilic surface: 185.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.