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CHEMDIV-ZINC06868532

 MMsINC code: MMs01049664
Type: Neutral
Formula: C21H23N5O3
SMILES:   o1nc(nc1N1CC(CCC1)C(=O)NCc1ncccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23N5O3/c1-28-18-9-7-15(8-10-18)19-24-21(29-25-19)26-12-4-5-16(14-26)20(27)23-13-17-6-2-3-11-22-17/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -5.07555  SlogP: 2.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326164  Sterimol/B1: 3.4606  Sterimol/B2: 3.90315  Sterimol/B3: 5.18087
  Sterimol/B4: 7.47106  Sterimol/L: 20.4056 
 
 Surface and Volume Properties
  Accessible surface: 701.38  Positive charged surface: 489.348  Negative charged surface: 212.032  Volume: 371.75
  Hydrophobic surface: 575.218  Hydrophilic surface: 126.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.