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PUBCHEM-ZINC00924195

 MMsINC code: MMs02743188
Type: Neutral
Formula: C21H23N5O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)-c1nn(nn1)CC(=O)N1CCCC1
InChI:   InChI=1/C21H23N5O3/c1-28-19-13-17(9-10-18(19)29-15-16-7-3-2-4-8-16)21-22-24-26(23-21)14-20(27)25-11-5-6-12-25/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.40275  SlogP: 3.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338476  Sterimol/B1: 2.16958  Sterimol/B2: 3.0211  Sterimol/B3: 4.33548
  Sterimol/B4: 8.175  Sterimol/L: 22.3035 
 
 Surface and Volume Properties
  Accessible surface: 714.466  Positive charged surface: 477.112  Negative charged surface: 237.353  Volume: 374.125
  Hydrophobic surface: 603.166  Hydrophilic surface: 111.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.