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CHEMDIV-ZINC03006173

 MMsINC code: MMs00900902
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(C)c1cc(ccc1OC)CCN1CC(CC1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H30N2O4/c1-26-18-9-8-15(12-19(18)27-2)10-11-23-14-16(13-20(23)24)21(25)22-17-6-4-3-5-7-17/h8-9,12,16-17H,3-7,10-11,13-14H2,1-2H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.0182  SlogP: 2.54367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283691  Sterimol/B1: 1.99945  Sterimol/B2: 3.60526  Sterimol/B3: 4.07842
  Sterimol/B4: 7.50928  Sterimol/L: 21.7657 
 
 Surface and Volume Properties
  Accessible surface: 693.994  Positive charged surface: 545.058  Negative charged surface: 148.937  Volume: 375.5
  Hydrophobic surface: 601.1  Hydrophilic surface: 92.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.