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NCID-ZINC04962429

 MMsINC code: MMs02419144
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(NCc2cccnc2)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C22H27N3O5/c1-3-29-20(26)12-11-19(22(28)30-4-2)25-21(27)17-7-9-18(10-8-17)24-15-16-6-5-13-23-14-16/h5-10,13-14,19,24H,3-4,11-12,15H2,1-2H3,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.39168  SlogP: 2.9649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0418931  Sterimol/B1: 2.23667  Sterimol/B2: 3.48258  Sterimol/B3: 4.06541
  Sterimol/B4: 13.0035  Sterimol/L: 20.5198 
 
 Surface and Volume Properties
  Accessible surface: 772.557  Positive charged surface: 530.368  Negative charged surface: 242.189  Volume: 401.125
  Hydrophobic surface: 591.244  Hydrophilic surface: 181.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.