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CHEMDIV-ZINC04733271

 MMsINC code: MMs00945703
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NC(CC)C)c1cccnc1
InChI:   InChI=1/C22H27N3O4/c1-6-13(2)24-21(26)19-15-10-17(28-4)18(29-5)11-16(15)22(27)25(3)20(19)14-8-7-9-23-12-14/h7-13,19-20H,6H2,1-5H3,(H,24,26)/t13-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.12273  SlogP: 3.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248251  Sterimol/B1: 3.24524  Sterimol/B2: 3.99381  Sterimol/B3: 7.10931
  Sterimol/B4: 8.31326  Sterimol/L: 15.0614 
 
 Surface and Volume Properties
  Accessible surface: 635.094  Positive charged surface: 493.202  Negative charged surface: 141.892  Volume: 384.125
  Hydrophobic surface: 516.818  Hydrophilic surface: 118.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.