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CHEMDIV-ZINC06919175

 MMsINC code: MMs01062742
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(C(=O)C1CCN(CC1)C(=O)c1cnn(c1-n1cccc1)-c1ccccc1)CC
InChI:   InChI=1/C22H24N4O3/c1-2-29-22(28)17-10-14-25(15-11-17)21(27)19-16-23-26(18-8-4-3-5-9-18)20(19)24-12-6-7-13-24/h3-9,12-13,16-17H,2,10-11,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -3.09552  SlogP: 3.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119575  Sterimol/B1: 2.21459  Sterimol/B2: 3.01207  Sterimol/B3: 5.80115
  Sterimol/B4: 7.23637  Sterimol/L: 18.2956 
 
 Surface and Volume Properties
  Accessible surface: 659.057  Positive charged surface: 428.605  Negative charged surface: 230.451  Volume: 379
  Hydrophobic surface: 542.828  Hydrophilic surface: 116.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.