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CHEMDIV-ZINC03176533

 MMsINC code: MMs00910167
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CCCCC)c1ccc(NC(=O)C(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H26N2O3/c1-3-4-8-15-26-19-13-11-18(12-14-19)23-21(25)20(24)22-16(2)17-9-6-5-7-10-17/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -5.46445  SlogP: 4.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270379  Sterimol/B1: 2.87483  Sterimol/B2: 4.39269  Sterimol/B3: 4.54937
  Sterimol/B4: 4.62051  Sterimol/L: 23.4401 
 
 Surface and Volume Properties
  Accessible surface: 694.721  Positive charged surface: 448.12  Negative charged surface: 246.601  Volume: 364.375
  Hydrophobic surface: 560.313  Hydrophilic surface: 134.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.