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CHEMDIV-ZINC06805197

 MMsINC code: MMs01032397
Type: Neutral
Formula: C22H26N4O4
SMILES:   O(CC)c1ccccc1NC(=O)CN1c2ncccc2C(=O)N(CCC(C)C)C1=O
InChI:   InChI=1/C22H26N4O4/c1-4-30-18-10-6-5-9-17(18)24-19(27)14-26-20-16(8-7-12-23-20)21(28)25(22(26)29)13-11-15(2)3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.71248  SlogP: 3.5473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956864  Sterimol/B1: 2.27387  Sterimol/B2: 5.26764  Sterimol/B3: 7.42445
  Sterimol/B4: 7.51212  Sterimol/L: 18.9757 
 
 Surface and Volume Properties
  Accessible surface: 729.09  Positive charged surface: 502.166  Negative charged surface: 226.924  Volume: 391.75
  Hydrophobic surface: 560.761  Hydrophilic surface: 168.329
 
 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.