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CHEMDIV-ZINC01795371

 MMsINC code: MMs00868403
Type: Neutral
Formula: C21H22N6O2
SMILES:   OCCCc1nc2n(n1)C(C(C(=O)Nc1ccccc1)C(N2)=C)c1ncccc1
InChI:   InChI=1/C21H22N6O2/c1-14-18(20(29)24-15-8-3-2-4-9-15)19(16-10-5-6-12-22-16)27-21(23-14)25-17(26-27)11-7-13-28/h2-6,8-10,12,18-19,28H,1,7,11,13H2,(H,24,29)(H,23,25,26)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.447 g/mol  logS: -3.26788  SlogP: 2.47697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910427  Sterimol/B1: 2.52879  Sterimol/B2: 4.77364  Sterimol/B3: 6.35163
  Sterimol/B4: 7.84515  Sterimol/L: 18.1157 
 
 Surface and Volume Properties
  Accessible surface: 669.379  Positive charged surface: 450.859  Negative charged surface: 218.521  Volume: 371.375
  Hydrophobic surface: 499.04  Hydrophilic surface: 170.339
 
 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.