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PUBCHEM-ZINC01344915

 MMsINC code: MMs02798181
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(NCc1ccncc1)C1(NC(=O)Nc2c(cccc2C)C)CCCCC1
InChI:   InChI=1/C22H28N4O2/c1-16-7-6-8-17(2)19(16)25-21(28)26-22(11-4-3-5-12-22)20(27)24-15-18-9-13-23-14-10-18/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27)(H2,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.9026  SlogP: 4.10564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206575  Sterimol/B1: 2.44429  Sterimol/B2: 5.83887  Sterimol/B3: 6.64269
  Sterimol/B4: 7.41726  Sterimol/L: 13.967 
 
 Surface and Volume Properties
  Accessible surface: 627.298  Positive charged surface: 441.328  Negative charged surface: 185.97  Volume: 381
  Hydrophobic surface: 555.401  Hydrophilic surface: 71.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.