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CHEMDIV-ZINC06737621

 MMsINC code: MMs01005865
Type: Neutral
Formula: C20H22N4O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CCc1nc2cccnc2n1CCC
InChI:   InChI=1/C20H22N4O3/c1-2-10-24-18(23-15-4-3-9-21-20(15)24)7-8-19(25)22-12-14-5-6-16-17(11-14)27-13-26-16/h3-6,9,11H,2,7-8,10,12-13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -3.85083  SlogP: 3.35177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712418  Sterimol/B1: 2.17742  Sterimol/B2: 4.25711  Sterimol/B3: 4.42319
  Sterimol/B4: 9.24192  Sterimol/L: 19.0195 
 
 Surface and Volume Properties
  Accessible surface: 662.205  Positive charged surface: 468.411  Negative charged surface: 193.794  Volume: 351.625
  Hydrophobic surface: 502.224  Hydrophilic surface: 159.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.