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KEYORGANICS-ZINC04088923

 MMsINC code: MMs02121763
Type: Neutral
Formula: C23H30N4O2
SMILES:   O(c1ccc(cc1)\C=N\NC(=O)C1CCC(CC1)CCCCC)c1ncccn1
InChI:   InChI=1/C23H30N4O2/c1-2-3-4-6-18-7-11-20(12-8-18)22(28)27-26-17-19-9-13-21(14-10-19)29-23-24-15-5-16-25-23/h5,9-10,13-18,20H,2-4,6-8,11-12H2,1H3,(H,27,28)/b26-17+/t18-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -7.48818  SlogP: 5.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508375  Sterimol/B1: 2.12871  Sterimol/B2: 3.69019  Sterimol/B3: 4.04112
  Sterimol/B4: 10.8363  Sterimol/L: 19.8223 
 
 Surface and Volume Properties
  Accessible surface: 746.595  Positive charged surface: 550.698  Negative charged surface: 195.897  Volume: 404.75
  Hydrophobic surface: 633.517  Hydrophilic surface: 113.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.