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CHEMDIV-ZINC04733531

 MMsINC code: MMs00945839
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCC)c1cccnc1
InChI:   InChI=1/C22H27N3O4/c1-5-6-10-24-21(26)19-15-11-17(28-3)18(29-4)12-16(15)22(27)25(2)20(19)14-8-7-9-23-13-14/h7-9,11-13,19-20H,5-6,10H2,1-4H3,(H,24,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.31074  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257075  Sterimol/B1: 4.71357  Sterimol/B2: 4.82388  Sterimol/B3: 5.19616
  Sterimol/B4: 7.34389  Sterimol/L: 16.8603 
 
 Surface and Volume Properties
  Accessible surface: 674.175  Positive charged surface: 530.966  Negative charged surface: 143.209  Volume: 386.25
  Hydrophobic surface: 566.886  Hydrophilic surface: 107.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.