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CHEMDIV-ZINC06948621

 MMsINC code: MMs01067931
Type: Neutral
Formula: C23H29FN2O3
SMILES:   Fc1ccc(cc1)-c1n(CC(=O)NC2CCCCC2C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C23H29FN2O3/c1-4-29-23(28)19-13-21(17-9-11-18(24)12-10-17)26(16(19)3)14-22(27)25-20-8-6-5-7-15(20)2/h9-13,15,20H,4-8,14H2,1-3H3,(H,25,27)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.494 g/mol  logS: -5.28008  SlogP: 4.74062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566833  Sterimol/B1: 3.04082  Sterimol/B2: 4.54939  Sterimol/B3: 4.62823
  Sterimol/B4: 8.32916  Sterimol/L: 18.0977 
 
 Surface and Volume Properties
  Accessible surface: 676.834  Positive charged surface: 437.018  Negative charged surface: 239.816  Volume: 395.625
  Hydrophobic surface: 576.578  Hydrophilic surface: 100.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.