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ENAMINE-ZINC06114355

 MMsINC code: MMs01658116
Type: Neutral
Formula: C21H28N2O4
SMILES:   O=C1N(CCC1)Cc1ccc(cc1)C(OC(C(=O)NC1CCCCC1)C)=O
InChI:   InChI=1/C21H28N2O4/c1-15(20(25)22-18-6-3-2-4-7-18)27-21(26)17-11-9-16(10-12-17)14-23-13-5-8-19(23)24/h9-12,15,18H,2-8,13-14H2,1H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.0102  SlogP: 3.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473519  Sterimol/B1: 1.969  Sterimol/B2: 3.42531  Sterimol/B3: 5.56053
  Sterimol/B4: 6.06336  Sterimol/L: 20.7383 
 
 Surface and Volume Properties
  Accessible surface: 676.316  Positive charged surface: 476.421  Negative charged surface: 199.895  Volume: 371.875
  Hydrophobic surface: 544.181  Hydrophilic surface: 132.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.