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PUBCHEM-ZINC06536431

 MMsINC code: MMs03787300
Type: Neutral
Formula: C21H22N6O3
SMILES:   OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C21H22N6O3/c28-14-18(25-19(29)17-7-6-15-4-1-2-5-16(15)24-17)20(30)26-10-12-27(13-11-26)21-22-8-3-9-23-21/h1-9,18,28H,10-14H2,(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.446 g/mol  logS: -3.5117  SlogP: 0.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324035  Sterimol/B1: 3.51224  Sterimol/B2: 3.73543  Sterimol/B3: 4.5805
  Sterimol/B4: 5.74618  Sterimol/L: 21.8162 
 
 Surface and Volume Properties
  Accessible surface: 679.583  Positive charged surface: 478.081  Negative charged surface: 195.94  Volume: 379.375
  Hydrophobic surface: 518.017  Hydrophilic surface: 161.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.