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PUBCHEM-ZINC00700146

 MMsINC code: MMs02730677
Type: Neutral
Formula: C22H27N5O3
SMILES:   O=C(N)C1CCN(CC1)C(=O)CCN(C(=O)c1nccnc1)CCc1ccccc1
InChI:   InChI=1/C22H27N5O3/c23-21(29)18-7-13-26(14-8-18)20(28)9-15-27(12-6-17-4-2-1-3-5-17)22(30)19-16-24-10-11-25-19/h1-5,10-11,16,18H,6-9,12-15H2,(H2,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -1.42695  SlogP: 1.27547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713198  Sterimol/B1: 3.1218  Sterimol/B2: 3.25387  Sterimol/B3: 4.63898
  Sterimol/B4: 8.77806  Sterimol/L: 19.004 
 
 Surface and Volume Properties
  Accessible surface: 682.744  Positive charged surface: 485.51  Negative charged surface: 197.235  Volume: 397
  Hydrophobic surface: 510.763  Hydrophilic surface: 171.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.