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CHEMDIV-ZINC03895888

 MMsINC code: MMs00917653
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)C2CCC(CC2)C)CC(C)C)cc1
InChI:   InChI=1/C21H32N2O3/c1-14(2)13-19(23-20(24)16-7-5-15(3)6-8-16)21(25)22-17-9-11-18(26-4)12-10-17/h9-12,14-16,19H,5-8,13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -5.73908  SlogP: 3.9909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116716  Sterimol/B1: 2.06934  Sterimol/B2: 2.53921  Sterimol/B3: 5.97964
  Sterimol/B4: 9.56667  Sterimol/L: 17.1259 
 
 Surface and Volume Properties
  Accessible surface: 663.427  Positive charged surface: 479.786  Negative charged surface: 183.641  Volume: 376.25
  Hydrophobic surface: 558.039  Hydrophilic surface: 105.388
 
 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.