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CHEMDIV-ZINC06796036

 MMsINC code: MMs01025259
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1c2cccnc2N(CC(=O)NCCCN(CC)CC)C(=O)C1c1ccccc1
InChI:   InChI=1/C22H28N4O3/c1-3-25(4-2)15-9-14-23-19(27)16-26-21-18(12-8-13-24-21)29-20(22(26)28)17-10-6-5-7-11-17/h5-8,10-13,20H,3-4,9,14-16H2,1-2H3,(H,23,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.42787  SlogP: 2.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743412  Sterimol/B1: 3.81211  Sterimol/B2: 4.48759  Sterimol/B3: 4.50561
  Sterimol/B4: 7.77521  Sterimol/L: 17.6896 
 
 Surface and Volume Properties
  Accessible surface: 707.315  Positive charged surface: 506.23  Negative charged surface: 201.085  Volume: 390.875
  Hydrophobic surface: 570.077  Hydrophilic surface: 137.238
 
 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


MMs01025260
CHEMDIV-ZINC06796036