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ENAMINE-ZINC04890670

 MMsINC code: MMs01562100
Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OC(C(=O)Nc1cc(ccc1)C)C)=O
InChI:   InChI=1/C21H22N2O4/c1-14-5-3-6-17(13-14)22-20(25)15(2)27-21(26)16-8-10-18(11-9-16)23-12-4-7-19(23)24/h3,5-6,8-11,13,15H,4,7,12H2,1-2H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.8928  SlogP: 3.30582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329402  Sterimol/B1: 2.36822  Sterimol/B2: 3.85511  Sterimol/B3: 5.36479
  Sterimol/B4: 5.5314  Sterimol/L: 21.2402 
 
 Surface and Volume Properties
  Accessible surface: 661.51  Positive charged surface: 405.318  Negative charged surface: 256.193  Volume: 353.125
  Hydrophobic surface: 533.572  Hydrophilic surface: 127.938
 
 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.