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CHEMDIV-ZINC06808354

 MMsINC code: MMs01035862
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NC1CCC(CC1)C)cc3)CCCCC2
InChI:   InChI=1/C22H28N4O3/c1-14-6-8-15(9-7-14)23-20(27)21(28)24-16-10-11-18-17(13-16)22(29)26-12-4-2-3-5-19(26)25-18/h10-11,13-15H,2-9,12H2,1H3,(H,23,27)(H,24,28)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -5.08255  SlogP: 3.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335309  Sterimol/B1: 1.99139  Sterimol/B2: 3.47171  Sterimol/B3: 3.67811
  Sterimol/B4: 9.00655  Sterimol/L: 18.6164 
 
 Surface and Volume Properties
  Accessible surface: 675.485  Positive charged surface: 477.871  Negative charged surface: 197.614  Volume: 379.5
  Hydrophobic surface: 526.829  Hydrophilic surface: 148.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.