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CHEMDIV-ZINC03657816

 MMsINC code: MMs00915389
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCCC
InChI:   InChI=1/C22H26N2O3/c1-4-5-14-23-21(25)19-17-8-6-7-9-18(17)22(26)24(2)20(19)15-10-12-16(27-3)13-11-15/h6-13,19-20H,4-5,14H2,1-3H3,(H,23,25)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.5185  SlogP: 3.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134742  Sterimol/B1: 3.49792  Sterimol/B2: 5.06038  Sterimol/B3: 5.59242
  Sterimol/B4: 6.08592  Sterimol/L: 19.0204 
 
 Surface and Volume Properties
  Accessible surface: 648.263  Positive charged surface: 469.653  Negative charged surface: 178.61  Volume: 367.125
  Hydrophobic surface: 563.698  Hydrophilic surface: 84.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.